1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

C13H14ClN3O2 — CID 111572940

IUPAC1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCC2(CO)CC2)cc1Cl
InChIInChI=1S/C13H14ClN3O2/c14-11-5-10(2-1-9(11)6-15)17-12(19)16-7-13(8-18)3-4-13/h1-2,5,18H,3-4,7-8H2,(H2,16,17,19)
InChIKeySPUKOOCSSSFVIH-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.11
Rot. Bonds4

About 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea

1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (PubChem CID 111572940) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
PubChem CID111572940
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCC2(CO)CC2)cc1Cl
InChIInChI=1S/C13H14ClN3O2/c14-11-5-10(2-1-9(11)6-15)17-12(19)16-7-13(8-18)3-4-13/h1-2,5,18H,3-4,7-8H2,(H2,16,17,19)
InChIKeySPUKOOCSSSFVIH-UHFFFAOYSA-N
XLogP2.11
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(3-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
1-(3-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 79451080
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
CID 43469099
1-(3,5-dichlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 103719568
2-[1-[(3-chloro-4-cyanoanilino)methyl]cyclobutyl]acetic acid
CID 81165267
1-amino-N-(3-chloro-4-cyanophenyl)cyclohexane-1-carboxamide
CID 43348137
4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 43348173
1-(3-chloro-4-cyanophenyl)-3-[(2S)-2-(3-chlorophenyl)-2-hydroxyethyl]urea
CID 51945011
1-[4-(3-chloro-4-cyanophenyl)phenyl]-3-(2-chloroethyl)urea
CID 22098636
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
1-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-phenylurea
CID 110642330
1-(3-chloro-4-cyanophenyl)-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111473269

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea (CID 111572940) is 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is N#Cc1ccc(NC(=O)NCC2(CO)CC2)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
The InChIKey is SPUKOOCSSSFVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c14-11-5-10(2-1-9(11)6-15)17-12(19)16-7-13(8-18)3-4-13/h1-2,5,18H,3-4,7-8H2,(H2,16,17,19).
What are the key properties of 1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea?
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea has a molecular weight of 279.73 g/mol, XLogP of 2.11, 4 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-[[1-(hydroxymethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 111572940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).