1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea

C14H11ClN4O — CID 43469099

IUPAC1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C14H11ClN4O/c15-13-7-12(4-1-9(13)8-16)19-14(20)18-11-5-2-10(17)3-6-11/h1-7H,17H2,(H2,18,19,20)
InChIKeyPQFFHVSGYJPXQG-UHFFFAOYSA-N
MW286.72 g/mol
LogP3.44
Rot. Bonds2

About 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea

1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea (PubChem CID 43469099) has the molecular formula C14H11ClN4O and a molecular weight of 286.72 g/mol. Its IUPAC name is 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea.

Molecular Properties

Compound Name1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
PubChem CID43469099
Molecular FormulaC14H11ClN4O
Molecular Weight286.72 g/mol
Exact Mass286.06
IUPAC Name1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)Nc2ccc(N)cc2)cc1Cl
InChIInChI=1S/C14H11ClN4O/c15-13-7-12(4-1-9(13)8-16)19-14(20)18-11-5-2-10(17)3-6-11/h1-7H,17H2,(H2,18,19,20)
InChIKeyPQFFHVSGYJPXQG-UHFFFAOYSA-N
XLogP3.44
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 53.44
H-Bond Donors ≤ 53
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-chloro-4-cyanophenyl)-3-ethylurea
CID 115569840
4-amino-N-(3-chloro-4-cyanophenyl)-1H-pyrrole-2-carboxamide
CID 43643375
2-[(3-chloro-4-cyanophenyl)carbamoylamino]-2-methylpropanoic acid
CID 61266932
3-amino-N-(3-chloro-4-cyanophenyl)-5-methoxybenzamide
CID 81093136
1-(3-chloro-4-cyanophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111572940
2-amino-4-chloro-N-(3-chloro-4-cyanophenyl)benzamide
CID 43168358
4-[(3-chloro-4-cyanophenyl)carbamoylamino]-4-oxobutanoic acid
CID 43348173
3-amino-N-(3-chloro-4-cyanophenyl)-2,2,3-trimethylbutanamide
CID 65264787
2-(3-aminophenyl)-N-(3-chloro-4-cyanophenyl)propanamide
CID 106590860
4-amino-N-(3-chloro-4-cyanophenyl)-3-fluorobenzamide
CID 62679836
2-(4-aminopyrazol-1-yl)-N-(3-chloro-4-cyanophenyl)acetamide
CID 43445480
(2S)-2-amino-N-(3-chloro-4-cyanophenyl)-3,3-dimethylbutanamide
CID 61149342

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea?
The IUPAC name of 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea (CID 43469099) is 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea.
What is the SMILES notation for 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea?
The canonical SMILES for 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea is N#Cc1ccc(NC(=O)Nc2ccc(N)cc2)cc1Cl.
What is the InChIKey of 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea?
The InChIKey is PQFFHVSGYJPXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O/c15-13-7-12(4-1-9(13)8-16)19-14(20)18-11-5-2-10(17)3-6-11/h1-7H,17H2,(H2,18,19,20).
What are the key properties of 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea?
1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea has a molecular weight of 286.72 g/mol, XLogP of 3.44, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-3-(3-chloro-4-cyanophenyl)urea is sourced from PubChem (CID 43469099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).