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164280619 molecular structure
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3-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)aniline

ChemBase ID: 224709
Molecular Formular: C20H22N2O3
Molecular Mass: 338.40028
Monoisotopic Mass: 338.16304257
SMILES and InChIs

SMILES:
C1(=Cc2c(cc(c(c2)OC)OC)CCN1C)C(=O)c1cc(N)ccc1
Canonical SMILES:
COc1cc2C=C(N(CCc2cc1OC)C)C(=O)c1cccc(c1)N
InChI:
InChI=1S/C20H22N2O3/c1-22-8-7-13-11-18(24-2)19(25-3)12-15(13)10-17(22)20(23)14-5-4-6-16(21)9-14/h4-6,9-12H,7-8,21H2,1-3H3
InChIKey:
UQRBYRQOMIEDHM-UHFFFAOYSA-N

Cite this record

CBID:224709 http://www.chembase.cn/molecule-224709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(7,8-dimethoxy-3-methyl-2,3-dihydro-1H-3-benzazepine-4-carbonyl)aniline
IUPAC Traditional name
3-(7,8-dimethoxy-3-methyl-4,5-dihydro-3-benzazepine-2-carbonyl)aniline
PubChem SID
164280619
PubChem CID
52905226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4284022  LogD (pH = 7.4) 2.4455128 
Log P 2.445735  Molar Refractivity 101.5076 cm3
Polarizability 37.355255 Å3 Polar Surface Area 64.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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