4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide

C29H30N8O — CID 11432140

IUPAC4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)nc2ccccc21
InChIInChI=1S/C29H30N8O/c1-36-26-10-6-5-9-25(26)30-29(36)37(24-17-15-22(16-18-24)21-7-3-2-4-8-21)19-20-11-13-23(14-12-20)27(38)31-28-32-34-35-33-28/h5-6,9-18,21H,2-4,7-8,19H2,1H3,(H2,31,32,33,34,35,38)
InChIKeyVSANTXVSKFKREH-UHFFFAOYSA-N
MW506.61 g/mol
LogP5.72
Rot. Bonds7

About 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide

4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (PubChem CID 11432140) has the molecular formula C29H30N8O and a molecular weight of 506.61 g/mol. Its IUPAC name is 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound Name4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
PubChem CID11432140
Molecular FormulaC29H30N8O
Molecular Weight506.61 g/mol
Exact Mass506.25
IUPAC Name4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide
SMILESCn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)nc2ccccc21
InChIInChI=1S/C29H30N8O/c1-36-26-10-6-5-9-25(26)30-29(36)37(24-17-15-22(16-18-24)21-7-3-2-4-8-21)19-20-11-13-23(14-12-20)27(38)31-28-32-34-35-33-28/h5-6,9-18,21H,2-4,7-8,19H2,1H3,(H2,31,32,33,34,35,38)
InChIKeyVSANTXVSKFKREH-UHFFFAOYSA-N
XLogP5.72
TPSA104.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.61
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide (CID 11432140) is 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is Cn1c(N(Cc2ccc(C(=O)Nc3nn[nH]n3)cc2)c2ccc(C3CCCCC3)cc2)nc2ccccc21.
What is the InChIKey of 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
The InChIKey is VSANTXVSKFKREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O/c1-36-26-10-6-5-9-25(26)30-29(36)37(24-17-15-22(16-18-24)21-7-3-2-4-8-21)19-20-11-13-23(14-12-20)27(38)31-28-32-34-35-33-28/h5-6,9-18,21H,2-4,7-8,19H2,1H3,(H2,31,32,33,34,35,38).
What are the key properties of 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide?
4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide has a molecular weight of 506.61 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclohexyl-N-(1-methylbenzimidazol-2-yl)anilino)methyl]-N-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 11432140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).