N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide

C29H28ClN5O — CID 176698865

About N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide

N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide (PubChem CID 176698865) has the molecular formula C29H28ClN5O and a molecular weight of 498.03 g/mol. Its IUPAC name is N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide
• PubChem CID: 176698865
• Molecular Formula: C29H28ClN5O
• Molecular Weight: 498.03 g/mol
• Exact Mass: 497.20
• IUPAC Name: N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide
• SMILES: C#Cc1ccc(-c2ccc(C(=O)N[C@@H](CCC/N=C(/N)C(C)Cl)c3nc4ccccc4[nH]3)cc2)cc1
• InChI: InChI=1S/C29H28ClN5O/c1-3-20-10-12-21(13-11-20)22-14-16-23(17-15-22)29(36)35-26(9-6-18-32-27(31)19(2)30)28-33-24-7-4-5-8-25(24)34-28/h1,4-5,7-8,10-17,19,26H,6,9,18H2,2H3,(H2,31,32)(H,33,34)(H,35,36)/t19?,26-/m0/s1
• InChIKey: QUHLZFGVCYSFAB-SYCQMTRVSA-N
• XLogP: 5.45
• TPSA: 96.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.03
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide?

The IUPAC name of N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide (CID 176698865) is N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide.

What is the SMILES notation for N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide?

The canonical SMILES for N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide is C#Cc1ccc(-c2ccc(C(=O)N[C@@H](CCC/N=C(/N)C(C)Cl)c3nc4ccccc4[nH]3)cc2)cc1.

What is the InChIKey of N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide?

The InChIKey is QUHLZFGVCYSFAB-SYCQMTRVSA-N. The full InChI is InChI=1S/C29H28ClN5O/c1-3-20-10-12-21(13-11-20)22-14-16-23(17-15-22)29(36)35-26(9-6-18-32-27(31)19(2)30)28-33-24-7-4-5-8-25(24)34-28/h1,4-5,7-8,10-17,19,26H,6,9,18H2,2H3,(H2,31,32)(H,33,34)(H,35,36)/t19?,26-/m0/s1.

What are the key properties of N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide?

N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide has a molecular weight of 498.03 g/mol, XLogP of 5.45, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-4-[(1-amino-2-chloropropylidene)amino]-1-(1H-benzimidazol-2-yl)butyl]-4-(4-ethynylphenyl)benzamide is sourced from PubChem (CID 176698865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).