1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea

C16H14ClN3O — CID 155436717

IUPAC1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea
SMILESN#Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3O/c17-14-5-7-15(8-6-14)20-16(21)19-10-9-12-1-3-13(11-18)4-2-12/h1-8H,9-10H2,(H2,19,20,21)
InChIKeyPTXXFDHGFTYTJP-UHFFFAOYSA-N
MW299.76 g/mol
LogP3.58
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea

1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea (PubChem CID 155436717) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea
PubChem CID155436717
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea
SMILESN#Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3O/c17-14-5-7-15(8-6-14)20-16(21)19-10-9-12-1-3-13(11-18)4-2-12/h1-8H,9-10H2,(H2,19,20,21)
InChIKeyPTXXFDHGFTYTJP-UHFFFAOYSA-N
XLogP3.58
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[2-(4-chlorophenyl)ethyl]urea
CID 2805176
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea
CID 161339575
4-[2-(4-chlorophenyl)ethylcarbamoylamino]benzoic acid
CID 108891822
1-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-3-(4-cyanophenyl)urea;dihydrochloride
CID 161339574
1-(4-chlorophenyl)-3-[2-(4-phenylphenyl)ethyl]urea
CID 155436724
1-(4-chlorophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 1130083
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
1-[2-(4-chlorophenyl)ethyl]-3-(6-methyl-3-pyridinyl)urea
CID 108892033
2-[2-(4-chlorophenyl)ethylamino]-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109309781
1-(4-cyanophenyl)-3-(4-oxopentyl)urea
CID 58032855
N-[2-(4-chlorophenyl)ethyl]-6-(4-cyanoanilino)-2-methylpyrimidine-4-carboxamide
CID 109372808
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CID 109049994

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea (CID 155436717) is 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea is N#Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea?
The InChIKey is PTXXFDHGFTYTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c17-14-5-7-15(8-6-14)20-16(21)19-10-9-12-1-3-13(11-18)4-2-12/h1-8H,9-10H2,(H2,19,20,21).
What are the key properties of 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea?
1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea has a molecular weight of 299.76 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[2-(4-cyanophenyl)ethyl]urea is sourced from PubChem (CID 155436717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).