4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid

C24H33N5O3 — CID 172681665

About 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid

4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid (PubChem CID 172681665) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
• PubChem CID: 172681665
• Molecular Formula: C24H33N5O3
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.26
• IUPAC Name: 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
• SMILES: CNC1CCC(CN)CC1.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1
• InChI: InChI=1S/C16H15N3O3.C8H18N2/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;1-10-8-4-2-7(6-9)3-5-8/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);7-8,10H,2-6,9H2,1H3/t13-;/m1./s1
• InChIKey: AMGRNZQQVCEQSJ-BTQNPOSSSA-N
• XLogP: 2.25
• TPSA: 154.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	6
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-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid?

The IUPAC name of 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid (CID 172681665) is 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid.

What is the SMILES notation for 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid?

The canonical SMILES for 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid is CNC1CCC(CN)CC1.[H]/N=C(\N)c1cccc(C(=O)N[C@@H](C(=O)O)c2ccccc2)c1.

What is the InChIKey of 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid?

The InChIKey is AMGRNZQQVCEQSJ-BTQNPOSSSA-N. The full InChI is InChI=1S/C16H15N3O3.C8H18N2/c17-14(18)11-7-4-8-12(9-11)15(20)19-13(16(21)22)10-5-2-1-3-6-10;1-10-8-4-2-7(6-9)3-5-8/h1-9,13H,(H3,17,18)(H,19,20)(H,21,22);7-8,10H,2-6,9H2,1H3/t13-;/m1./s1.

What are the key properties of 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid?

4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid has a molecular weight of 439.56 g/mol, XLogP of 2.25, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-methylcyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid is sourced from PubChem (CID 172681665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).