N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide

C36H41Cl2N9O2 — CID 54372080

About N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide

N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide (PubChem CID 54372080) has the molecular formula C36H41Cl2N9O2 and a molecular weight of 702.69 g/mol. Its IUPAC name is N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
• PubChem CID: 54372080
• Molecular Formula: C36H41Cl2N9O2
• Molecular Weight: 702.69 g/mol
• Exact Mass: 701.28
• IUPAC Name: N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide
• SMILES: CC=CCn1c(N2CCCN(CCC(CN(C)C(=O)c3cc(-n4cnnn4)ccc3OC)c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21
• InChI: InChI=1S/C36H41Cl2N9O2/c1-4-5-18-46-33-10-7-6-9-32(33)40-36(46)45-17-8-16-44(20-21-45)19-15-27(26-11-13-30(37)31(38)22-26)24-43(2)35(48)29-23-28(12-14-34(29)49-3)47-25-39-41-42-47/h4-7,9-14,22-23,25,27H,8,15-21,24H2,1-3H3
• InChIKey: UTXQDUKRVORGGN-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 97.44 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.69
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

The IUPAC name of N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide (CID 54372080) is N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide.

What is the SMILES notation for N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

The canonical SMILES for N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide is CC=CCn1c(N2CCCN(CCC(CN(C)C(=O)c3cc(-n4cnnn4)ccc3OC)c3ccc(Cl)c(Cl)c3)CC2)nc2ccccc21.

What is the InChIKey of N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

The InChIKey is UTXQDUKRVORGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41Cl2N9O2/c1-4-5-18-46-33-10-7-6-9-32(33)40-36(46)45-17-8-16-44(20-21-45)19-15-27(26-11-13-30(37)31(38)22-26)24-43(2)35(48)29-23-28(12-14-34(29)49-3)47-25-39-41-42-47/h4-7,9-14,22-23,25,27H,8,15-21,24H2,1-3H3.

What are the key properties of N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide?

N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide has a molecular weight of 702.69 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(1-but-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 54372080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).