1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea

C16H14ClN3O2 — CID 112970884

IUPAC1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea
SMILESN#Cc1ccccc1NC(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O2/c17-13-5-3-6-14(10-13)22-9-8-19-16(21)20-15-7-2-1-4-12(15)11-18/h1-7,10H,8-9H2,(H2,19,20,21)
InChIKeySYYQIKSHBHHRHM-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.41
Rot. Bonds5

About 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea

1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea (PubChem CID 112970884) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea.

Molecular Properties

Compound Name1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea
PubChem CID112970884
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea
SMILESN#Cc1ccccc1NC(=O)NCCOc1cccc(Cl)c1
InChIInChI=1S/C16H14ClN3O2/c17-13-5-3-6-14(10-13)22-9-8-19-16(21)20-15-7-2-1-4-12(15)11-18/h1-7,10H,8-9H2,(H2,19,20,21)
InChIKeySYYQIKSHBHHRHM-UHFFFAOYSA-N
XLogP3.41
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 2943952
(2S)-2-(3-chlorophenoxy)-N-(2-cyanophenyl)propanamide
CID 894651
1-[2-(3-chlorophenoxy)ethyl]-3-[2-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]urea
CID 56554684
1-(2-cyano-4-fluorophenyl)-3-[2-(3-methylphenoxy)ethyl]urea
CID 78838970
1-[2-(3-chlorophenoxy)ethyl]-3-(3,4-dimethylphenyl)urea
CID 112970797
1-(2-chlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971568
1-(2-cyanophenyl)-3-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)ethyl]urea
CID 112975099
1-(5-chloro-2-hydroxyphenyl)-3-(2-phenoxyethyl)urea
CID 108887027
1-[5-chloro-2-[3-[(2-cyanophenyl)carbamoylamino]propoxy]phenyl]-3-(5-cyano-2-pyridinyl)urea
CID 91023777
1-(2,5-dichlorophenyl)-3-[2-(3-methoxyphenoxy)ethyl]urea
CID 112971615
1-[2-(3-bromophenoxy)ethyl]-3-(5-chloro-2-methylphenyl)urea
CID 112971220
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
CID 108877870

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea?
The IUPAC name of 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea (CID 112970884) is 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea.
What is the SMILES notation for 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea?
The canonical SMILES for 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea is N#Cc1ccccc1NC(=O)NCCOc1cccc(Cl)c1.
What is the InChIKey of 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea?
The InChIKey is SYYQIKSHBHHRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c17-13-5-3-6-14(10-13)22-9-8-19-16(21)20-15-7-2-1-4-12(15)11-18/h1-7,10H,8-9H2,(H2,19,20,21).
What are the key properties of 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea?
1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea has a molecular weight of 315.76 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chlorophenoxy)ethyl]-3-(2-cyanophenyl)urea is sourced from PubChem (CID 112970884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).