(3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate

C22H22Cl2N2O2 — CID 129231048

IUPAC(3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate
SMILESCC1CCCC(OC(=O)Cn2c(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)C1
InChIInChI=1S/C22H22Cl2N2O2/c1-14-5-4-6-16(11-14)28-21(27)13-26-20-8-3-2-7-19(20)25-22(26)15-9-10-17(23)18(24)12-15/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3
InChIKeyNNCZJMLCUVSZSS-UHFFFAOYSA-N
MW417.34 g/mol
LogP6.13
Rot. Bonds4

About (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate

(3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate (PubChem CID 129231048) has the molecular formula C22H22Cl2N2O2 and a molecular weight of 417.34 g/mol. Its IUPAC name is (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate.

Molecular Properties

Compound Name(3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate
PubChem CID129231048
Molecular FormulaC22H22Cl2N2O2
Molecular Weight417.34 g/mol
Exact Mass416.11
IUPAC Name(3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate
SMILESCC1CCCC(OC(=O)Cn2c(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)C1
InChIInChI=1S/C22H22Cl2N2O2/c1-14-5-4-6-16(11-14)28-21(27)13-26-20-8-3-2-7-19(20)25-22(26)15-9-10-17(23)18(24)12-15/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3
InChIKeyNNCZJMLCUVSZSS-UHFFFAOYSA-N
XLogP6.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.34
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane
CID 145328961
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
CID 129230731
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
CID 129230634
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-[3-(trifluoromethyl)phenyl]benzimidazol-1-yl]acetate
CID 129230422
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate
CID 129230703
[(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate
CID 145328972
2-[2-(4-bromo-3-chlorophenyl)benzimidazol-1-yl]acetic acid
CID 81291998
(3-methylcyclohexyl) (2R)-2-[2-[4-(trifluoromethyl)phenyl]benzimidazol-1-yl]propanoate
CID 129231805
N-benzyl-2-[2-(3-chlorophenyl)benzimidazol-1-yl]-N-cyclohexylacetamide
CID 17002085
ethyl 2-[2-(3-methylphenyl)benzimidazol-1-yl]acetate
CID 17000863
1-(4-methylpiperidin-1-yl)-2-(2-phenylbenzimidazol-1-yl)ethanone
CID 17000581
N,N-dicyclohexyl-2-(2-naphthalen-2-ylbenzimidazol-1-yl)acetamide
CID 174570409

Frequently Asked Questions

What is the IUPAC name of (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate?
The IUPAC name of (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate (CID 129231048) is (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate.
What is the SMILES notation for (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate?
The canonical SMILES for (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate is CC1CCCC(OC(=O)Cn2c(-c3ccc(Cl)c(Cl)c3)nc3ccccc32)C1.
What is the InChIKey of (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate?
The InChIKey is NNCZJMLCUVSZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N2O2/c1-14-5-4-6-16(11-14)28-21(27)13-26-20-8-3-2-7-19(20)25-22(26)15-9-10-17(23)18(24)12-15/h2-3,7-10,12,14,16H,4-6,11,13H2,1H3.
What are the key properties of (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate?
(3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate has a molecular weight of 417.34 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylcyclohexyl) 2-[2-(3,4-dichlorophenyl)benzimidazol-1-yl]acetate is sourced from PubChem (CID 129231048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).