1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea

C16H16N4O — CID 63233699

IUPAC1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea
SMILESCCN(C(=O)Nc1cccc(C#N)c1)c1ccc(N)cc1
InChIInChI=1S/C16H16N4O/c1-2-20(15-8-6-13(18)7-9-15)16(21)19-14-5-3-4-12(10-14)11-17/h3-10H,2,18H2,1H3,(H,19,21)
InChIKeyLFHOOPUQKQZFBC-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.20
Rot. Bonds3

About 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea

1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea (PubChem CID 63233699) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea
PubChem CID63233699
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea
SMILESCCN(C(=O)Nc1cccc(C#N)c1)c1ccc(N)cc1
InChIInChI=1S/C16H16N4O/c1-2-20(15-8-6-13(18)7-9-15)16(21)19-14-5-3-4-12(10-14)11-17/h3-10H,2,18H2,1H3,(H,19,21)
InChIKeyLFHOOPUQKQZFBC-UHFFFAOYSA-N
XLogP3.20
TPSA82.15 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 ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea
CID 63229843
2-(4-aminophenyl)-N-(3-cyanophenyl)acetamide
CID 16782050
1-N-(3-cyanophenyl)-4-N-ethyl-4-N-phenylbenzene-1,4-dicarboxamide
CID 109049797
3-(4-cyanophenyl)-1-ethyl-1-(3-methylphenyl)urea
CID 108992791
1-(4-aminophenyl)-3-(3-fluorophenyl)-1-propylurea
CID 63233553
N-(3-cyanophenyl)-5-(diethylamino)pyridine-2-carboxamide
CID 109194832
methyl 3-[(3-cyanophenyl)carbamoyl-ethylamino]propanoate
CID 61010490
2-[N-acetyl-4-(dimethylamino)anilino]-N-(3-cyanophenyl)acetamide
CID 113176810
3-[(3-cyanophenyl)carbamoyl-methylamino]propanoic acid
CID 60990103
N-(3-cyanophenyl)-2-(diethylamino)propanamide
CID 43176773
(2S)-2-amino-N-(3-cyanophenyl)propanamide
CID 22690609
1-(3-cyanophenyl)-3-[4-(dimethylamino)phenyl]urea
CID 54344959

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea?
The IUPAC name of 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea (CID 63233699) is 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea?
The canonical SMILES for 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea is CCN(C(=O)Nc1cccc(C#N)c1)c1ccc(N)cc1.
What is the InChIKey of 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea?
The InChIKey is LFHOOPUQKQZFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-2-20(15-8-6-13(18)7-9-15)16(21)19-14-5-3-4-12(10-14)11-17/h3-10H,2,18H2,1H3,(H,19,21).
What are the key properties of 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea?
1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea has a molecular weight of 280.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(3-cyanophenyl)-1-ethylurea is sourced from PubChem (CID 63233699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).