phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate

C33H29N9O2 — CID 131719416

About phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate

phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate (PubChem CID 131719416) has the molecular formula C33H29N9O2 and a molecular weight of 583.66 g/mol. Its IUPAC name is phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate.

Molecular Properties

• Compound Name: phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate
• PubChem CID: 131719416
• Molecular Formula: C33H29N9O2
• Molecular Weight: 583.66 g/mol
• Exact Mass: 583.24
• IUPAC Name: phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate
• SMILES: CCCc1nc2c(C)cc(/N=C(/NC#N)OOc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C33H29N9O2/c1-3-9-30-37-31-22(2)18-25(36-33(35-21-34)44-43-26-10-5-4-6-11-26)19-29(31)42(30)20-23-14-16-24(17-15-23)27-12-7-8-13-28(27)32-38-40-41-39-32/h4-8,10-19H,3,9,20H2,1-2H3,(H,35,36)(H,38,39,40,41)
• InChIKey: DHCURYPPTRHOSX-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 138.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.66
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate?

The IUPAC name of phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate (CID 131719416) is phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate.

What is the SMILES notation for phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate?

The canonical SMILES for phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate is CCCc1nc2c(C)cc(/N=C(/NC#N)OOc3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate?

The InChIKey is DHCURYPPTRHOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N9O2/c1-3-9-30-37-31-22(2)18-25(36-33(35-21-34)44-43-26-10-5-4-6-11-26)19-29(31)42(30)20-23-14-16-24(17-15-23)27-12-7-8-13-28(27)32-38-40-41-39-32/h4-8,10-19H,3,9,20H2,1-2H3,(H,35,36)(H,38,39,40,41).

What are the key properties of phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate?

phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate has a molecular weight of 583.66 g/mol, XLogP of 6.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for phenoxy N-cyano-N'-[7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]carbamimidate is sourced from PubChem (CID 131719416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).