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

C36H36N8O3 — CID 127029204

IUPACN-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C36H36N8O3/c1-4-8-32-38-33-23(2)19-27(34(45)37-18-17-24-9-7-10-28(20-24)47-3)21-31(33)44(32)22-25-13-15-26(16-14-25)29-11-5-6-12-30(29)35(46)39-36-40-42-43-41-36/h5-7,9-16,19-21H,4,8,17-18,22H2,1-3H3,(H,37,45)(H2,39,40,41,42,43,46)
InChIKeyVDQVKSHPXITIDR-UHFFFAOYSA-N
MW628.74 g/mol
LogP5.76
Rot. Bonds12

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

N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 127029204) has the molecular formula C36H36N8O3 and a molecular weight of 628.74 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID127029204
Molecular FormulaC36H36N8O3
Molecular Weight628.74 g/mol
Exact Mass628.29
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide
SMILESCCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1
InChIInChI=1S/C36H36N8O3/c1-4-8-32-38-33-23(2)19-27(34(45)37-18-17-24-9-7-10-28(20-24)47-3)21-31(33)44(32)22-25-13-15-26(16-14-25)29-11-5-6-12-30(29)35(46)39-36-40-42-43-41-36/h5-7,9-16,19-21H,4,8,17-18,22H2,1-3H3,(H,37,45)(H2,39,40,41,42,43,46)
InChIKeyVDQVKSHPXITIDR-UHFFFAOYSA-N
XLogP5.76
TPSA139.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide (CID 127029204) is N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is CCCc1nc2c(C)cc(C(=O)NCCc3cccc(OC)c3)cc2n1Cc1ccc(-c2ccccc2C(=O)Nc2nn[nH]n2)cc1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is VDQVKSHPXITIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O3/c1-4-8-32-38-33-23(2)19-27(34(45)37-18-17-24-9-7-10-28(20-24)47-3)21-31(33)44(32)22-25-13-15-26(16-14-25)29-11-5-6-12-30(29)35(46)39-36-40-42-43-41-36/h5-7,9-16,19-21H,4,8,17-18,22H2,1-3H3,(H,37,45)(H2,39,40,41,42,43,46).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide?
N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 628.74 g/mol, XLogP of 5.76, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-7-methyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-ylcarbamoyl)phenyl]phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 127029204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).