[(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane

C25H31ClN2O2 — CID 145328961

IUPAC[(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane
SMILESCC1CCC[C@H](OC(=O)Cn2c(-c3cccc(Cl)c3)nc3ccccc32)C1.CCC
InChIInChI=1S/C22H23ClN2O2.C3H8/c1-15-6-4-9-18(12-15)27-21(26)14-25-20-11-3-2-10-19(20)24-22(25)16-7-5-8-17(23)13-16;1-3-2/h2-3,5,7-8,10-11,13,15,18H,4,6,9,12,14H2,1H3;3H2,1-2H3/t15?,18-;/m0./s1
InChIKeyQPMNJCKBQVIOAP-PBCDJRLTSA-N
MW426.99 g/mol
LogP6.89
Rot. Bonds4

About [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane

[(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane (PubChem CID 145328961) has the molecular formula C25H31ClN2O2 and a molecular weight of 426.99 g/mol. Its IUPAC name is [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane.

Molecular Properties

Compound Name[(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane
PubChem CID145328961
Molecular FormulaC25H31ClN2O2
Molecular Weight426.99 g/mol
Exact Mass426.21
IUPAC Name[(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane
SMILESCC1CCC[C@H](OC(=O)Cn2c(-c3cccc(Cl)c3)nc3ccccc32)C1.CCC
InChIInChI=1S/C22H23ClN2O2.C3H8/c1-15-6-4-9-18(12-15)27-21(26)14-25-20-11-3-2-10-19(20)24-22(25)16-7-5-8-17(23)13-16;1-3-2/h2-3,5,7-8,10-11,13,15,18H,4,6,9,12,14H2,1H3;3H2,1-2H3/t15?,18-;/m0./s1
InChIKeyQPMNJCKBQVIOAP-PBCDJRLTSA-N
XLogP6.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.99
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane?
The IUPAC name of [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane (CID 145328961) is [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane.
What is the SMILES notation for [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane?
The canonical SMILES for [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane is CC1CCC[C@H](OC(=O)Cn2c(-c3cccc(Cl)c3)nc3ccccc32)C1.CCC.
What is the InChIKey of [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane?
The InChIKey is QPMNJCKBQVIOAP-PBCDJRLTSA-N. The full InChI is InChI=1S/C22H23ClN2O2.C3H8/c1-15-6-4-9-18(12-15)27-21(26)14-25-20-11-3-2-10-19(20)24-22(25)16-7-5-8-17(23)13-16;1-3-2/h2-3,5,7-8,10-11,13,15,18H,4,6,9,12,14H2,1H3;3H2,1-2H3/t15?,18-;/m0./s1.
What are the key properties of [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane?
[(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane has a molecular weight of 426.99 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-methylcyclohexyl] 2-[2-(3-chlorophenyl)benzimidazol-1-yl]acetate;propane is sourced from PubChem (CID 145328961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).