N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide

C27H27N5O — CID 176698881

About N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide

N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide (PubChem CID 176698881) has the molecular formula C27H27N5O and a molecular weight of 437.55 g/mol. Its IUPAC name is N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide
• PubChem CID: 176698881
• Molecular Formula: C27H27N5O
• Molecular Weight: 437.55 g/mol
• Exact Mass: 437.22
• IUPAC Name: N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide
• SMILES: C=C/C(N)=N\CCCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C27H27N5O/c1-2-25(28)29-18-8-13-24(26-30-22-11-6-7-12-23(22)31-26)32-27(33)21-16-14-20(15-17-21)19-9-4-3-5-10-19/h2-7,9-12,14-17,24H,1,8,13,18H2,(H2,28,29)(H,30,31)(H,32,33)
• InChIKey: SOHNAVNPQVXBAC-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 96.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.55
LogP ≤ 5	5.02
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide?

The IUPAC name of N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide (CID 176698881) is N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide.

What is the SMILES notation for N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide?

The canonical SMILES for N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide is C=C/C(N)=N\CCCC(NC(=O)c1ccc(-c2ccccc2)cc1)c1nc2ccccc2[nH]1.

What is the InChIKey of N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide?

The InChIKey is SOHNAVNPQVXBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O/c1-2-25(28)29-18-8-13-24(26-30-22-11-6-7-12-23(22)31-26)32-27(33)21-16-14-20(15-17-21)19-9-4-3-5-10-19/h2-7,9-12,14-17,24H,1,8,13,18H2,(H2,28,29)(H,30,31)(H,32,33).

What are the key properties of N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide?

N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide has a molecular weight of 437.55 g/mol, XLogP of 5.02, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-aminoprop-2-enylideneamino)-1-(1H-benzimidazol-2-yl)butyl]-4-phenylbenzamide is sourced from PubChem (CID 176698881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).