1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea

C15H18ClN3O2 — CID 111636109

IUPAC1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESN#Cc1ccc(NC(=O)NC2CCCCC2CO)cc1Cl
InChIInChI=1S/C15H18ClN3O2/c16-13-7-12(6-5-10(13)8-17)18-15(21)19-14-4-2-1-3-11(14)9-20/h5-7,11,14,20H,1-4,9H2,(H2,18,19,21)
InChIKeyJZQVDJRLYOBMFC-UHFFFAOYSA-N
MW307.78 g/mol
LogP2.88
Rot. Bonds3

About 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea

1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea (PubChem CID 111636109) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
PubChem CID111636109
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Name1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
SMILESN#Cc1ccc(NC(=O)NC2CCCCC2CO)cc1Cl
InChIInChI=1S/C15H18ClN3O2/c16-13-7-12(6-5-10(13)8-17)18-15(21)19-14-4-2-1-3-11(14)9-20/h5-7,11,14,20H,1-4,9H2,(H2,18,19,21)
InChIKeyJZQVDJRLYOBMFC-UHFFFAOYSA-N
XLogP2.88
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 103716143
1-(2-cyano-4-fluorophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111926835
1-[4-(2-cyanopropan-2-yl)phenyl]-3-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]urea
CID 96525263
1-[2-(hydroxymethyl)cyclohexyl]-3-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)urea
CID 111840817
1-[(1S,2S)-2-(hydroxymethyl)cyclohexyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]urea
CID 98285792
N-(3-chloro-4-cyanophenyl)-2-(cyclooctylamino)acetamide
CID 9265066
1-[(1R,2R)-2-aminocyclohexyl]-3-(3,4-dichlorophenyl)urea
CID 93452783
1-(2,5-dichlorophenyl)-3-[2-(hydroxymethyl)cyclopentyl]urea
CID 103709932
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
2-chloro-4-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 60883762
1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxycyclohexyl)urea
CID 111475536

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea (CID 111636109) is 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea is N#Cc1ccc(NC(=O)NC2CCCCC2CO)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
The InChIKey is JZQVDJRLYOBMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c16-13-7-12(6-5-10(13)8-17)18-15(21)19-14-4-2-1-3-11(14)9-20/h5-7,11,14,20H,1-4,9H2,(H2,18,19,21).
What are the key properties of 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea?
1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea has a molecular weight of 307.78 g/mol, XLogP of 2.88, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-cyanophenyl)-3-[2-(hydroxymethyl)cyclohexyl]urea is sourced from PubChem (CID 111636109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).