N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide

• ChemBase ID: 88141
• Molecular Formular: C14H23N3O2
• Molecular Mass: 265.35132
• Monoisotopic Mass: 265.17902699
• SMILES: [nH]1c(c(c(c1C=O)C)C(=O)NCCN(CC)CC)C
• Canonical SMILES: CCN(CCNC(=O)c1c(C)[nH]c(c1C)C=O)CC
• InChI: InChI=1S/C14H23N3O2/c1-5-17(6-2)8-7-15-14(19)13-10(3)12(9-18)16-11(13)4/h9,16H,5-8H2,1-4H3,(H,15,19)
• InChIKey: BRZYBFNUINXZMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• IUPAC Traditional name: N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• Synonyms: N-(2-(Diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide; 3-{[2-(Diethylamino)ethyl]carbamoyl}-2,4-dimethyl-5-formyl-1H-pyrrole; 4-{[2-(Diethylamino)ethyl]carbamoyl}-2,4-dimethyl-1H-pyrrole-2-carboxaldehyde; N-[2-(Diethylamino)ethyl]-2,4-dimethyl-5-formyl-1H-pyrrole-3-carboxamide

Database IDs

• CAS Number: 356068-86-5
• MDL Number: MFCD12913910
• PubChem SID: 162075173
• PubChem CID: 20761785

CALCULATED PROPERTIES

• Acid pKa: 11.655143
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.5533196
• LogD (pH = 7.4): 0.21528961
• Log P: 1.2051929
• Molar Refractivity: 78.9606 cm^3
• Polarizability: 28.880096 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%