7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine

C31H33N9O3 — CID 67732947

About 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine

7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine (PubChem CID 67732947) has the molecular formula C31H33N9O3 and a molecular weight of 579.67 g/mol. Its IUPAC name is 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine.

Molecular Properties

• Compound Name: 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
• PubChem CID: 67732947
• Molecular Formula: C31H33N9O3
• Molecular Weight: 579.67 g/mol
• Exact Mass: 579.27
• IUPAC Name: 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine
• SMILES: CCCc1nc2c(C)cc(NC(=C[N+](=O)[O-])N3CCOCC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H33N9O3/c1-3-6-28-33-30-21(2)17-24(32-29(20-40(41)42)38-13-15-43-16-14-38)18-27(30)39(28)19-22-9-11-23(12-10-22)25-7-4-5-8-26(25)31-34-36-37-35-31/h4-5,7-12,17-18,20,32H,3,6,13-16,19H2,1-2H3,(H,34,35,36,37)
• InChIKey: CJILQCWZLWMOAC-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 139.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.67
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?

The IUPAC name of 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine (CID 67732947) is 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine.

What is the SMILES notation for 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?

The canonical SMILES for 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine is CCCc1nc2c(C)cc(NC(=C[N+](=O)[O-])N3CCOCC3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?

The InChIKey is CJILQCWZLWMOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N9O3/c1-3-6-28-33-30-21(2)17-24(32-29(20-40(41)42)38-13-15-43-16-14-38)18-27(30)39(28)19-22-9-11-23(12-10-22)25-7-4-5-8-26(25)31-34-36-37-35-31/h4-5,7-12,17-18,20,32H,3,6,13-16,19H2,1-2H3,(H,34,35,36,37).

What are the key properties of 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine?

7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine has a molecular weight of 579.67 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-N-(1-morpholin-4-yl-2-nitroethenyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-amine is sourced from PubChem (CID 67732947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).