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

C36H37N7O3 — CID 46910581

IUPACN-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C36H37N7O3/c1-5-8-33-38-34-23(2)19-27(36(44)37-18-17-26-20-28(45-3)15-16-32(26)46-4)21-31(34)43(33)22-24-11-13-25(14-12-24)29-9-6-7-10-30(29)35-39-41-42-40-35/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,44)(H,39,40,41,42)
InChIKeyMJVJUEWZIWGYLO-UHFFFAOYSA-N
MW615.74 g/mol
LogP6.18
Rot. Bonds12

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

N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 46910581) has the molecular formula C36H37N7O3 and a molecular weight of 615.74 g/mol. Its IUPAC name is N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID46910581
Molecular FormulaC36H37N7O3
Molecular Weight615.74 g/mol
Exact Mass615.30
IUPAC NameN-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C36H37N7O3/c1-5-8-33-38-34-23(2)19-27(36(44)37-18-17-26-20-28(45-3)15-16-32(26)46-4)21-31(34)43(33)22-24-11-13-25(14-12-24)29-9-6-7-10-30(29)35-39-41-42-40-35/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,44)(H,39,40,41,42)
InChIKeyMJVJUEWZIWGYLO-UHFFFAOYSA-N
XLogP6.18
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.74
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 46910581) is N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCCc3cc(OC)ccc3OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is MJVJUEWZIWGYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N7O3/c1-5-8-33-38-34-23(2)19-27(36(44)37-18-17-26-20-28(45-3)15-16-32(26)46-4)21-31(34)43(33)22-24-11-13-25(14-12-24)29-9-6-7-10-30(29)35-39-41-42-40-35/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,44)(H,39,40,41,42).
What are the key properties of N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 615.74 g/mol, XLogP of 6.18, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-dimethoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 46910581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).