1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea

C12H14ClN3O — CID 108901546

IUPAC1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea
SMILESN#CCCNC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O/c13-11-4-1-3-10(9-11)5-8-16-12(17)15-7-2-6-14/h1,3-4,9H,2,5,7-8H2,(H2,15,16,17)
InChIKeyWUUQLWBBJIQPNK-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.10
Rot. Bonds5

About 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea

1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea (PubChem CID 108901546) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea
PubChem CID108901546
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea
SMILESN#CCCNC(=O)NCCc1cccc(Cl)c1
InChIInChI=1S/C12H14ClN3O/c13-11-4-1-3-10(9-11)5-8-16-12(17)15-7-2-6-14/h1,3-4,9H,2,5,7-8H2,(H2,15,16,17)
InChIKeyWUUQLWBBJIQPNK-UHFFFAOYSA-N
XLogP2.10
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chlorophenyl)ethyl]-3-cyanopropanamide
CID 94686976
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
2-(3-chlorophenyl)ethylurea
CID 127513466
1-[[3-(aminomethyl)phenyl]methyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 108901405
1-[2-(3-chlorophenyl)ethyl]-3-[2-(2-hydroxyethoxy)ethyl]urea
CID 108901434
N-[2-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 4249207
1-[2-(3-chlorophenyl)ethyl]-3-(4-hydroxy-2,2-dimethylpentyl)urea
CID 111478872
N-[2-(3-chlorophenyl)ethyl]-3-cyanobenzamide
CID 31251030
1-[2-(3-chlorophenyl)ethyl]-3-[(3-hydroxythiolan-3-yl)methyl]urea
CID 111618399
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 112976538
methyl N-[2-(3-chlorophenyl)ethyl]carbamate
CID 897069
2-amino-6-chloro-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 63658240

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea?
The IUPAC name of 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea (CID 108901546) is 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea.
What is the SMILES notation for 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea?
The canonical SMILES for 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea is N#CCCNC(=O)NCCc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea?
The InChIKey is WUUQLWBBJIQPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c13-11-4-1-3-10(9-11)5-8-16-12(17)15-7-2-6-14/h1,3-4,9H,2,5,7-8H2,(H2,15,16,17).
What are the key properties of 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea?
1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea has a molecular weight of 251.72 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenyl)ethyl]-3-(2-cyanoethyl)urea is sourced from PubChem (CID 108901546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).