3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea

C23H36ClN3O — CID 70653329

IUPAC3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea
SMILESCc1c(Cl)cccc1C(C)NC(=O)N(CC1CCCCC1)C1CCN(C)CC1
InChIInChI=1S/C23H36ClN3O/c1-17-21(10-7-11-22(17)24)18(2)25-23(28)27(16-19-8-5-4-6-9-19)20-12-14-26(3)15-13-20/h7,10-11,18-20H,4-6,8-9,12-16H2,1-3H3,(H,25,28)
InChIKeySPOXTAQHMTYZOI-UHFFFAOYSA-N
MW406.01 g/mol
LogP5.40
Rot. Bonds5

About 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea

3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea (PubChem CID 70653329) has the molecular formula C23H36ClN3O and a molecular weight of 406.01 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea
PubChem CID70653329
Molecular FormulaC23H36ClN3O
Molecular Weight406.01 g/mol
Exact Mass405.25
IUPAC Name3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea
SMILESCc1c(Cl)cccc1C(C)NC(=O)N(CC1CCCCC1)C1CCN(C)CC1
InChIInChI=1S/C23H36ClN3O/c1-17-21(10-7-11-22(17)24)18(2)25-23(28)27(16-19-8-5-4-6-9-19)20-12-14-26(3)15-13-20/h7,10-11,18-20H,4-6,8-9,12-16H2,1-3H3,(H,25,28)
InChIKeySPOXTAQHMTYZOI-UHFFFAOYSA-N
XLogP5.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.01
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea 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 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea (CID 70653329) is 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea is Cc1c(Cl)cccc1C(C)NC(=O)N(CC1CCCCC1)C1CCN(C)CC1.
What is the InChIKey of 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is SPOXTAQHMTYZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O/c1-17-21(10-7-11-22(17)24)18(2)25-23(28)27(16-19-8-5-4-6-9-19)20-12-14-26(3)15-13-20/h7,10-11,18-20H,4-6,8-9,12-16H2,1-3H3,(H,25,28).
What are the key properties of 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea?
3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 406.01 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-methylphenyl)ethyl]-1-(cyclohexylmethyl)-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 70653329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).