3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride

C30H31ClN4O3 — CID 22241140

About 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride

3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride (PubChem CID 22241140) has the molecular formula C30H31ClN4O3 and a molecular weight of 531.06 g/mol. Its IUPAC name is 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride.

Molecular Properties

• Compound Name: 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride
• PubChem CID: 22241140
• Molecular Formula: C30H31ClN4O3
• Molecular Weight: 531.06 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride
• SMILES: Cl.[H]/N=C(\N)c1cccc(N(CC#Cc2ccc(C(=O)N3CCCC3)c(C)c2)Cc2cccc(C(=O)O)c2)c1
• InChI: InChI=1S/C30H30N4O3.ClH/c1-21-17-22(12-13-27(21)29(35)33-14-2-3-15-33)8-6-16-34(26-11-5-9-24(19-26)28(31)32)20-23-7-4-10-25(18-23)30(36)37;/h4-5,7,9-13,17-19H,2-3,14-16,20H2,1H3,(H3,31,32)(H,36,37);1H
• InChIKey: BWAPPOHLFYEYNK-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 110.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.06
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride?

The IUPAC name of 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride (CID 22241140) is 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride.

What is the SMILES notation for 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride?

The canonical SMILES for 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(CC#Cc2ccc(C(=O)N3CCCC3)c(C)c2)Cc2cccc(C(=O)O)c2)c1.

What is the InChIKey of 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride?

The InChIKey is BWAPPOHLFYEYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3.ClH/c1-21-17-22(12-13-27(21)29(35)33-14-2-3-15-33)8-6-16-34(26-11-5-9-24(19-26)28(31)32)20-23-7-4-10-25(18-23)30(36)37;/h4-5,7,9-13,17-19H,2-3,14-16,20H2,1H3,(H3,31,32)(H,36,37);1H.

What are the key properties of 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride?

3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride has a molecular weight of 531.06 g/mol, XLogP of 4.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-carbamimidoyl-N-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynyl]anilino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 22241140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).