N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

C34H53N5O — CID 123486129

About N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide

N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (PubChem CID 123486129) has the molecular formula C34H53N5O and a molecular weight of 547.83 g/mol. Its IUPAC name is N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

Molecular Properties

• Compound Name: N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
• PubChem CID: 123486129
• Molecular Formula: C34H53N5O
• Molecular Weight: 547.83 g/mol
• Exact Mass: 547.43
• IUPAC Name: N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide
• SMILES: C=CC=C(/C=N/C)CCc1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1
• InChI: InChI=1S/C34H53N5O/c1-7-12-29(26-35-6)13-16-33-36-31-15-14-30(34(40)38(23-17-27(2)3)24-18-28(4)5)25-32(31)39(33)22-11-21-37-19-9-8-10-20-37/h7,12,14-15,25-28H,1,8-11,13,16-24H2,2-6H3/b29-12?,35-26+
• InChIKey: BUCQPXWTBFUILF-QLVIOSBYSA-N
• XLogP: 7.19
• TPSA: 53.73 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.83
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

The IUPAC name of N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide (CID 123486129) is N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide.

What is the SMILES notation for N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

The canonical SMILES for N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is C=CC=C(/C=N/C)CCc1nc2ccc(C(=O)N(CCC(C)C)CCC(C)C)cc2n1CCCN1CCCCC1.

What is the InChIKey of N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

The InChIKey is BUCQPXWTBFUILF-QLVIOSBYSA-N. The full InChI is InChI=1S/C34H53N5O/c1-7-12-29(26-35-6)13-16-33-36-31-15-14-30(34(40)38(23-17-27(2)3)24-18-28(4)5)25-32(31)39(33)22-11-21-37-19-9-8-10-20-37/h7,12,14-15,25-28H,1,8-11,13,16-24H2,2-6H3/b29-12?,35-26+.

What are the key properties of N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide?

N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide has a molecular weight of 547.83 g/mol, XLogP of 7.19, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(3-methylbutyl)-2-[3-(methyliminomethyl)hexa-3,5-dienyl]-3-(3-piperidin-1-ylpropyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 123486129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).