4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide

C30H35N5O3 — CID 14673176

About 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide

4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide (PubChem CID 14673176) has the molecular formula C30H35N5O3 and a molecular weight of 513.64 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide
• PubChem CID: 14673176
• Molecular Formula: C30H35N5O3
• Molecular Weight: 513.64 g/mol
• Exact Mass: 513.27
• IUPAC Name: 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide
• SMILES: [H]/N=C(\N)c1ccc(NC(=O)C(Cc2cccc(Oc3ccccc3)c2)NC(=O)C2CCC(CN)CC2)cc1
• InChI: InChI=1S/C30H35N5O3/c31-19-20-9-11-23(12-10-20)29(36)35-27(30(37)34-24-15-13-22(14-16-24)28(32)33)18-21-5-4-8-26(17-21)38-25-6-2-1-3-7-25/h1-8,13-17,20,23,27H,9-12,18-19,31H2,(H3,32,33)(H,34,37)(H,35,36)
• InChIKey: KQQFTFFRCYBEAA-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 143.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide?

The IUPAC name of 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide (CID 14673176) is 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide is [H]/N=C(\N)c1ccc(NC(=O)C(Cc2cccc(Oc3ccccc3)c2)NC(=O)C2CCC(CN)CC2)cc1.

What is the InChIKey of 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide?

The InChIKey is KQQFTFFRCYBEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O3/c31-19-20-9-11-23(12-10-20)29(36)35-27(30(37)34-24-15-13-22(14-16-24)28(32)33)18-21-5-4-8-26(17-21)38-25-6-2-1-3-7-25/h1-8,13-17,20,23,27H,9-12,18-19,31H2,(H3,32,33)(H,34,37)(H,35,36).

What are the key properties of 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide?

4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide has a molecular weight of 513.64 g/mol, XLogP of 4.19, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[1-(4-carbamimidoylanilino)-1-oxo-3-(3-phenoxyphenyl)propan-2-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 14673176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).