N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

C34H33N7O2 — CID 70688502

IUPACN-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H33N7O2/c1-4-7-31-36-32-22(2)18-26(34(42)35-20-23-12-16-27(43-3)17-13-23)19-30(32)41(31)21-24-10-14-25(15-11-24)28-8-5-6-9-29(28)33-37-39-40-38-33/h5-6,8-19H,4,7,20-21H2,1-3H3,(H,35,42)(H,37,38,39,40)
InChIKeySCTFVOBWCCFLNG-UHFFFAOYSA-N
MW571.69 g/mol
LogP6.13
Rot. Bonds10

About N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide

N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 70688502) has the molecular formula C34H33N7O2 and a molecular weight of 571.69 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID70688502
Molecular FormulaC34H33N7O2
Molecular Weight571.69 g/mol
Exact Mass571.27
IUPAC NameN-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C34H33N7O2/c1-4-7-31-36-32-22(2)18-26(34(42)35-20-23-12-16-27(43-3)17-13-23)19-30(32)41(31)21-24-10-14-25(15-11-24)28-8-5-6-9-29(28)33-37-39-40-38-33/h5-6,8-19H,4,7,20-21H2,1-3H3,(H,35,42)(H,37,38,39,40)
InChIKeySCTFVOBWCCFLNG-UHFFFAOYSA-N
XLogP6.13
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.69
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 70688502) is N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCc3ccc(OC)cc3)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is SCTFVOBWCCFLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33N7O2/c1-4-7-31-36-32-22(2)18-26(34(42)35-20-23-12-16-27(43-3)17-13-23)19-30(32)41(31)21-24-10-14-25(15-11-24)28-8-5-6-9-29(28)33-37-39-40-38-33/h5-6,8-19H,4,7,20-21H2,1-3H3,(H,35,42)(H,37,38,39,40).
What are the key properties of N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 571.69 g/mol, XLogP of 6.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 70688502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).