3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea

C16H14ClN3O — CID 2386070

IUPAC3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea
SMILESCc1ccc(N(CC#N)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3O/c1-12-2-8-15(9-3-12)20(11-10-18)16(21)19-14-6-4-13(17)5-7-14/h2-9H,11H2,1H3,(H,19,21)
InChIKeyCTRDNUBERNYTKD-UHFFFAOYSA-N
MW299.76 g/mol
LogP4.21
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea

3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea (PubChem CID 2386070) has the molecular formula C16H14ClN3O and a molecular weight of 299.76 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea
PubChem CID2386070
Molecular FormulaC16H14ClN3O
Molecular Weight299.76 g/mol
Exact Mass299.08
IUPAC Name3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea
SMILESCc1ccc(N(CC#N)C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H14ClN3O/c1-12-2-8-15(9-3-12)20(11-10-18)16(21)19-14-6-4-13(17)5-7-14/h2-9H,11H2,1H3,(H,19,21)
InChIKeyCTRDNUBERNYTKD-UHFFFAOYSA-N
XLogP4.21
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoethyl)-1-(4-fluorophenyl)-3-(4-methylphenyl)urea
CID 770559
3-(4-chlorophenyl)-1-(4-cyanophenyl)-1-methylurea
CID 62983110
2-[4-chloro-N-(phenylcarbamoyl)anilino]acetic acid
CID 60829611
1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-3-(4-methylphenyl)-1-(4-phenoxyphenyl)urea
CID 42657933
2-[4-fluoro-N-[(4-methylphenyl)carbamoyl]anilino]ethylazanium
CID 6941397
3-[4-chloro-N-(cyanomethyl)anilino]propanoic acid
CID 82318446
2-N-(4-chlorophenyl)-1-N-(4-methylphenyl)cyclohex-4-ene-1,2-dicarboxamide
CID 18873752
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
2,4-dichloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-4-phenoxyanilino]ethyl]benzamide
CID 42726419
1-but-2-ynyl-3-(4-chlorophenyl)-1-methylurea
CID 70628817
N-(4-chlorophenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345333
1-[(4-methoxyphenyl)carbamoyl]-1,3-bis(4-methylphenyl)urea
CID 102245871

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea?
The IUPAC name of 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea (CID 2386070) is 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea is Cc1ccc(N(CC#N)C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea?
The InChIKey is CTRDNUBERNYTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O/c1-12-2-8-15(9-3-12)20(11-10-18)16(21)19-14-6-4-13(17)5-7-14/h2-9H,11H2,1H3,(H,19,21).
What are the key properties of 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea?
3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea has a molecular weight of 299.76 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(cyanomethyl)-1-(4-methylphenyl)urea is sourced from PubChem (CID 2386070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).