4-chloro-N-{3-[(ethylamino)methyl]phenyl}-1H-pyrrole-2-carboxamide

• ChemBase ID: 268745
• Molecular Formular: C14H16ClN3O
• Molecular Mass: 277.74934
• Monoisotopic Mass: 277.09818983
• SMILES: c1(C(=O)Nc2cc(CNCC)ccc2)cc(c[nH]1)Cl
• Canonical SMILES: CCNCc1cccc(c1)NC(=O)c1[nH]cc(c1)Cl
• InChI: InChI=1S/C14H16ClN3O/c1-2-16-8-10-4-3-5-12(6-10)18-14(19)13-7-11(15)9-17-13/h3-7,9,16-17H,2,8H2,1H3,(H,18,19)
• InChIKey: LZXGNYLMRXNNKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-{3-[(ethylamino)methyl]phenyl}-1H-pyrrole-2-carboxamide
• IUPAC Traditional name: 4-chloro-N-{3-[(ethylamino)methyl]phenyl}-1H-pyrrole-2-carboxamide
• Synonyms: 4-chloro-N-{3-[(ethylamino)methyl]phenyl}-1H-pyrrole-2-carboxamide

Database IDs

• MDL Number: MFCD12745395
• PubChem SID: 164324655
• PubChem CID: 43601283

CALCULATED PROPERTIES

• Acid pKa: 11.609863
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.55861324
• LogD (pH = 7.4): 0.6674518
• Log P: 2.5842173
• Molar Refractivity: 79.0292 cm^3
• Polarizability: 29.574242 Å^3
• Polar Surface Area: 56.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126 - 128°C
• Hydrophobicity(logP): 2.601

Product Information

• Purity: 95%