N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide

C30H32ClN7O3 — CID 22394004

IUPACN-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)C(Cc2ccccc2-c2nn[nH]n2)c2nc3ccccc3[nH]2)c(Cl)c1OC
InChIInChI=1S/C30H32ClN7O3/c1-18(2)15-16-38(30(39)21-13-14-25(40-3)27(41-4)26(21)31)24(29-32-22-11-7-8-12-23(22)33-29)17-19-9-5-6-10-20(19)28-34-36-37-35-28/h5-14,18,24H,15-17H2,1-4H3,(H,32,33)(H,34,35,36,37)
InChIKeyAYFGXCWXOFPTNO-UHFFFAOYSA-N
MW574.09 g/mol
LogP5.89
Rot. Bonds11

About N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide

N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide (PubChem CID 22394004) has the molecular formula C30H32ClN7O3 and a molecular weight of 574.09 g/mol. Its IUPAC name is N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide.

Molecular Properties

Compound NameN-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
PubChem CID22394004
Molecular FormulaC30H32ClN7O3
Molecular Weight574.09 g/mol
Exact Mass573.23
IUPAC NameN-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
SMILESCOc1ccc(C(=O)N(CCC(C)C)C(Cc2ccccc2-c2nn[nH]n2)c2nc3ccccc3[nH]2)c(Cl)c1OC
InChIInChI=1S/C30H32ClN7O3/c1-18(2)15-16-38(30(39)21-13-14-25(40-3)27(41-4)26(21)31)24(29-32-22-11-7-8-12-23(22)33-29)17-19-9-5-6-10-20(19)28-34-36-37-35-28/h5-14,18,24H,15-17H2,1-4H3,(H,32,33)(H,34,35,36,37)
InChIKeyAYFGXCWXOFPTNO-UHFFFAOYSA-N
XLogP5.89
TPSA121.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.09
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-[[4-[(2-fluorophenyl)methyl]-1H-benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70114780
2-chloro-N-[[4,5-dimethyl-1-[(2-methylphenyl)methyl]imidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10163844
2-chloro-N-[[4-[(2-cyanophenyl)methyl]-1,5-dimethylimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70249366
ethyl 2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]benzimidazol-1-yl]methyl]phenoxy]acetate
CID 70135430
N-[(1-benzyl-4,5-dichloroimidazol-2-yl)methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 10301806
2-chloro-3,4-dimethoxy-N-[[1-[(2-methoxyphenyl)methyl]imidazo[4,5-c]pyridin-2-yl]methyl]-N-(3-methylbutyl)benzamide
CID 70134950
2-[2-[[2-[[(2-chloro-3,4-dimethoxybenzoyl)-(3-methylbutyl)amino]methyl]-4,5-dimethylimidazol-1-yl]methyl]phenoxy]acetic acid
CID 10281081
2-chloro-N-[[1-[[2-[2-(methanesulfonamido)-2-oxoethoxy]phenyl]methyl]benzimidazol-2-yl]methyl]-3,4-dimethoxy-N-(3-methylbutyl)benzamide
CID 70135413
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592565
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-5-chloro-2-methoxybenzamide
CID 95248304
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3,4-dimethoxybenzamide
CID 2156760
N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)-3-methylbutyl]amino]-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 40790316

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The IUPAC name of N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide (CID 22394004) is N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide.
What is the SMILES notation for N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The canonical SMILES for N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide is COc1ccc(C(=O)N(CCC(C)C)C(Cc2ccccc2-c2nn[nH]n2)c2nc3ccccc3[nH]2)c(Cl)c1OC.
What is the InChIKey of N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
The InChIKey is AYFGXCWXOFPTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN7O3/c1-18(2)15-16-38(30(39)21-13-14-25(40-3)27(41-4)26(21)31)24(29-32-22-11-7-8-12-23(22)33-29)17-19-9-5-6-10-20(19)28-34-36-37-35-28/h5-14,18,24H,15-17H2,1-4H3,(H,32,33)(H,34,35,36,37).
What are the key properties of N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide?
N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide has a molecular weight of 574.09 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-benzimidazol-2-yl)-2-[2-(2H-tetrazol-5-yl)phenyl]ethyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzamide is sourced from PubChem (CID 22394004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).