1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea

C16H16N4O — CID 43602485

IUPAC1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
SMILESCNCc1cccc(NC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C16H16N4O/c1-18-11-13-5-3-7-15(9-13)20-16(21)19-14-6-2-4-12(8-14)10-17/h2-9,18H,11H2,1H3,(H2,19,20,21)
InChIKeyCUKAIGICCLLXJV-UHFFFAOYSA-N
MW280.33 g/mol
LogP2.92
Rot. Bonds4

About 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea

1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea (PubChem CID 43602485) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
PubChem CID43602485
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea
SMILESCNCc1cccc(NC(=O)Nc2cccc(C#N)c2)c1
InChIInChI=1S/C16H16N4O/c1-18-11-13-5-3-7-15(9-13)20-16(21)19-14-6-2-4-12(8-14)10-17/h2-9,18H,11H2,1H3,(H2,19,20,21)
InChIKeyCUKAIGICCLLXJV-UHFFFAOYSA-N
XLogP2.92
TPSA76.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346
1-(3-cyanophenyl)-3-pyridin-4-ylurea
CID 110706525
1-(2-fluorophenyl)-3-[3-(methylaminomethyl)phenyl]urea
CID 43602491
N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
1-(4-chlorophenyl)-3-(3-cyanophenyl)urea
CID 721971
1-(3-cyanophenyl)-3-(3-oxobutan-2-yl)urea
CID 64993876
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959
1-butan-2-yl-3-(3-cyanophenyl)urea
CID 42928067
1-(3-cyanophenyl)-3-(1-hydroxy-2-methylpropan-2-yl)urea
CID 43501248
1-(3-cyanophenyl)-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 79023685
1-(2-chloroethyl)-3-(3-cyanophenyl)urea
CID 11736224
1-(3-cyanophenyl)-3-(4-formylphenyl)urea
CID 106912787

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea (CID 43602485) is 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea is CNCc1cccc(NC(=O)Nc2cccc(C#N)c2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea?
The InChIKey is CUKAIGICCLLXJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-18-11-13-5-3-7-15(9-13)20-16(21)19-14-6-2-4-12(8-14)10-17/h2-9,18H,11H2,1H3,(H2,19,20,21).
What are the key properties of 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea?
1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea has a molecular weight of 280.33 g/mol, XLogP of 2.92, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[3-(methylaminomethyl)phenyl]urea is sourced from PubChem (CID 43602485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).