[1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate

C28H34ClN7O2 — CID 141224884

IUPAC[1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate
SMILESCCCCc1nc(Cl)c(C(Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)C(C)(C)N(C)C)[nH]1
InChIInChI=1S/C28H34ClN7O2/c1-6-7-13-23-30-24(25(29)31-23)22(38-27(37)28(2,3)36(4)5)17-18-14-15-20(19-11-9-8-10-12-19)21(16-18)26-32-34-35-33-26/h8-12,14-16,22H,6-7,13,17H2,1-5H3,(H,30,31)(H,32,33,34,35)
InChIKeyLWKAZEUBTIRBLL-UHFFFAOYSA-N
MW536.08 g/mol
LogP5.42
Rot. Bonds11

About [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate

[1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate (PubChem CID 141224884) has the molecular formula C28H34ClN7O2 and a molecular weight of 536.08 g/mol. Its IUPAC name is [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate.

Molecular Properties

Compound Name[1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate
PubChem CID141224884
Molecular FormulaC28H34ClN7O2
Molecular Weight536.08 g/mol
Exact Mass535.25
IUPAC Name[1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate
SMILESCCCCc1nc(Cl)c(C(Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)C(C)(C)N(C)C)[nH]1
InChIInChI=1S/C28H34ClN7O2/c1-6-7-13-23-30-24(25(29)31-23)22(38-27(37)28(2,3)36(4)5)17-18-14-15-20(19-11-9-8-10-12-19)21(16-18)26-32-34-35-33-26/h8-12,14-16,22H,6-7,13,17H2,1-5H3,(H,30,31)(H,32,33,34,35)
InChIKeyLWKAZEUBTIRBLL-UHFFFAOYSA-N
XLogP5.42
TPSA112.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.08
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R,3R)-2-(dimethylamino)-3-methylpentanoate
CID 141224891
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-amino-3-methylbutanoate
CID 141224883
[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-(methylamino)-3-sulfanylpropanoate
CID 141224834
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-piperidine-2-carboxylate
CID 141224822
[(1R)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2R)-2-(methylamino)-4-methylsulfanylbutanoate
CID 141224852
[(1S)-1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] (2S)-2-amino-3-(1H-indol-3-yl)propanoate
CID 141224905
1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]ethanol
CID 66704125
1-ethoxycarbonyloxyethyl 2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazole-4-carboxylate
CID 19091497
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
methyl (2S)-2-[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]-2-(dimethylamino)-3-phenylpropanoate
CID 91021590
potassium;[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol;hydride
CID 173289798
5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid
CID 67593224

Frequently Asked Questions

What is the IUPAC name of [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate?
The IUPAC name of [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate (CID 141224884) is [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate.
What is the SMILES notation for [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate?
The canonical SMILES for [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate is CCCCc1nc(Cl)c(C(Cc2ccc(-c3ccccc3)c(-c3nn[nH]n3)c2)OC(=O)C(C)(C)N(C)C)[nH]1.
What is the InChIKey of [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate?
The InChIKey is LWKAZEUBTIRBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClN7O2/c1-6-7-13-23-30-24(25(29)31-23)22(38-27(37)28(2,3)36(4)5)17-18-14-15-20(19-11-9-8-10-12-19)21(16-18)26-32-34-35-33-26/h8-12,14-16,22H,6-7,13,17H2,1-5H3,(H,30,31)(H,32,33,34,35).
What are the key properties of [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate?
[1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate has a molecular weight of 536.08 g/mol, XLogP of 5.42, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-butyl-4-chloro-1H-imidazol-5-yl)-2-[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]ethyl] 2-(dimethylamino)-2-methylpropanoate is sourced from PubChem (CID 141224884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).