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24697-74-3 molecular structure
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4-[(diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate

ChemBase ID: 128036
Molecular Formular: C14H21N3O5
Molecular Mass: 311.33364
Monoisotopic Mass: 311.14812079
SMILES and InChIs

SMILES:
O=C(OCCCCN=C(N)N)c1cc(OC)c(O)c(OC)c1
Canonical SMILES:
COc1cc(cc(c1O)OC)C(=O)OCCCCN=C(N)N
InChI:
InChI=1S/C14H21N3O5/c1-20-10-7-9(8-11(21-2)12(10)18)13(19)22-6-4-3-5-17-14(15)16/h7-8,18H,3-6H2,1-2H3,(H4,15,16,17)
InChIKey:
WNGSUWLDMZFYNZ-UHFFFAOYSA-N

Cite this record

CBID:128036 http://www.chembase.cn/molecule-128036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(diaminomethylidene)amino]butyl 4-hydroxy-3,5-dimethoxybenzoate
IUPAC Traditional name
leonurine
Synonyms
Leonurine
CAS Number
24697-74-3
MDL Number
MFCD09839432
PubChem SID
162222352
PubChem CID
161464
Chemspider ID
141828
KEGG ID
C16985
Wikipedia Title
Leonurine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD165143 Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.420625  H Acceptors
H Donor LogD (pH = 5.5) -1.5862855 
LogD (pH = 7.4) -0.47666815  Log P 0.5354692 
Molar Refractivity 80.8722 cm3 Polarizability 30.845528 Å3
Polar Surface Area 129.39 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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