1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea

C16H16N4O — CID 54344959

IUPAC1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C16H16N4O/c1-20(2)15-8-6-13(7-9-15)18-16(21)19-14-5-3-4-12(10-14)11-17/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyUBRDBDJSRMTVAM-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.27
Rot. Bonds3

About 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea

1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea (PubChem CID 54344959) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
PubChem CID54344959
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)Nc2cccc(C#N)c2)cc1
InChIInChI=1S/C16H16N4O/c1-20(2)15-8-6-13(7-9-15)18-16(21)19-14-5-3-4-12(10-14)11-17/h3-10H,1-2H3,(H2,18,19,21)
InChIKeyUBRDBDJSRMTVAM-UHFFFAOYSA-N
XLogP3.27
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
4-N-(3-cyanophenyl)-2-N-[4-(dimethylamino)phenyl]pyridine-2,4-dicarboxamide
CID 109093258
1-(3-cyanophenyl)-3-(4-formylphenyl)urea
CID 106912787
2-[N-acetyl-4-(dimethylamino)anilino]-N-(3-cyanophenyl)acetamide
CID 113176810
4-(3-cyanoanilino)-N-[4-(dimethylamino)phenyl]pyridine-2-carboxamide
CID 109222335
1-(3-cyanophenyl)-3-(4-methylidenearsanylphenyl)urea
CID 161267287
N-[3-[(4-cyanophenyl)carbamoylamino]phenyl]acetamide
CID 108884114
ethyl 4-[(3-cyanophenyl)carbamoylamino]benzoate
CID 46859859
1-(3-cyanophenyl)-3-[4-(1-phenylethylamino)phenyl]urea
CID 60563611
1-(3-cyanophenyl)-3-(3-fluoro-4-hydroxyphenyl)urea
CID 64780329

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea (CID 54344959) is 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)Nc2cccc(C#N)c2)cc1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is UBRDBDJSRMTVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-20(2)15-8-6-13(7-9-15)18-16(21)19-14-5-3-4-12(10-14)11-17/h3-10H,1-2H3,(H2,18,19,21).
What are the key properties of 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea?
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 280.33 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 54344959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).