N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide

C23H31N7O — CID 78150121

About N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide

N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide (PubChem CID 78150121) has the molecular formula C23H31N7O and a molecular weight of 421.55 g/mol. Its IUPAC name is N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide
• PubChem CID: 78150121
• Molecular Formula: C23H31N7O
• Molecular Weight: 421.55 g/mol
• Exact Mass: 421.26
• IUPAC Name: N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide
• SMILES: CC1=CC(CNC(=O)Cn2cnnn2)C(C(C)C)CC1Cc1nc2ccccc2n1C
• InChI: InChI=1S/C23H31N7O/c1-15(2)19-10-17(11-22-26-20-7-5-6-8-21(20)29(22)4)16(3)9-18(19)12-24-23(31)13-30-14-25-27-28-30/h5-9,14-15,17-19H,10-13H2,1-4H3,(H,24,31)
• InChIKey: RMJAYODUFNBZSM-UHFFFAOYSA-N
• XLogP: 2.77
• TPSA: 90.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.55
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide?

The IUPAC name of N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide (CID 78150121) is N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide.

What is the SMILES notation for N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide?

The canonical SMILES for N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide is CC1=CC(CNC(=O)Cn2cnnn2)C(C(C)C)CC1Cc1nc2ccccc2n1C.

What is the InChIKey of N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide?

The InChIKey is RMJAYODUFNBZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O/c1-15(2)19-10-17(11-22-26-20-7-5-6-8-21(20)29(22)4)16(3)9-18(19)12-24-23(31)13-30-14-25-27-28-30/h5-9,14-15,17-19H,10-13H2,1-4H3,(H,24,31).

What are the key properties of N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide?

N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide has a molecular weight of 421.55 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methyl-4-[(1-methylbenzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-(tetrazol-1-yl)acetamide is sourced from PubChem (CID 78150121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).