(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate

C22H31Cl2NO2 — CID 23303194

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CCN2C(C)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H31Cl2NO2/c1-13(2)17-7-5-14(3)11-21(17)27-22(26)20-9-10-25(20)15(4)18-8-6-16(23)12-19(18)24/h6,8,12-15,17,20-21H,5,7,9-11H2,1-4H3
InChIKeyNEYFFWIOQJNUPT-UHFFFAOYSA-N
MW412.40 g/mol
LogP6.13
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate (PubChem CID 23303194) has the molecular formula C22H31Cl2NO2 and a molecular weight of 412.40 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
PubChem CID23303194
Molecular FormulaC22H31Cl2NO2
Molecular Weight412.40 g/mol
Exact Mass411.17
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CCN2C(C)c2ccc(Cl)cc2Cl)C1
InChIInChI=1S/C22H31Cl2NO2/c1-13(2)17-7-5-14(3)11-21(17)27-22(26)20-9-10-25(20)15(4)18-8-6-16(23)12-19(18)24/h6,8,12-15,17,20-21H,5,7,9-11H2,1-4H3
InChIKeyNEYFFWIOQJNUPT-UHFFFAOYSA-N
XLogP6.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.40
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate 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 (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate (CID 23303194) is (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2CCN2C(C)c2ccc(Cl)cc2Cl)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
The InChIKey is NEYFFWIOQJNUPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31Cl2NO2/c1-13(2)17-7-5-14(3)11-21(17)27-22(26)20-9-10-25(20)15(4)18-8-6-16(23)12-19(18)24/h6,8,12-15,17,20-21H,5,7,9-11H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 6.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 23303194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).