1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea

C17H18N4O — CID 143443807

IUPAC1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea
SMILESCc1cccc(C)c1CNC(=O)Nc1ccc(C#N)cc1N
InChIInChI=1S/C17H18N4O/c1-11-4-3-5-12(2)14(11)10-20-17(22)21-16-7-6-13(9-18)8-15(16)19/h3-8H,10,19H2,1-2H3,(H2,20,21,22)
InChIKeyJIVBZTJXFZSXAW-UHFFFAOYSA-N
MW294.36 g/mol
LogP3.08
Rot. Bonds3

About 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea

1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea (PubChem CID 143443807) has the molecular formula C17H18N4O and a molecular weight of 294.36 g/mol. Its IUPAC name is 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea.

Molecular Properties

Compound Name1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea
PubChem CID143443807
Molecular FormulaC17H18N4O
Molecular Weight294.36 g/mol
Exact Mass294.15
IUPAC Name1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea
SMILESCc1cccc(C)c1CNC(=O)Nc1ccc(C#N)cc1N
InChIInChI=1S/C17H18N4O/c1-11-4-3-5-12(2)14(11)10-20-17(22)21-16-7-6-13(9-18)8-15(16)19/h3-8H,10,19H2,1-2H3,(H2,20,21,22)
InChIKeyJIVBZTJXFZSXAW-UHFFFAOYSA-N
XLogP3.08
TPSA90.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-4-cyanophenyl)-3-(3-methylphenyl)urea
CID 78965300
1-(2-amino-4-cyanophenyl)-3-(2-methoxyphenyl)urea
CID 78965201
4-[(2,6-dimethylphenyl)methylamino]-3-fluorobenzonitrile
CID 81333601
N-(2-amino-4-cyanophenyl)-2,2-dimethylpropanamide
CID 78965394
N-(2-amino-4-cyanophenyl)-3-(3-methylphenyl)propanamide
CID 78965143
N-(2-amino-4-cyanophenyl)-4-methylbenzamide
CID 78965634
N-(2-amino-4-cyanophenyl)-2-methylsulfanylacetamide
CID 78965600
N-(2-amino-4-cyanophenyl)-3-fluoro-4-methylbenzamide
CID 78965367
3-amino-4-(2-methylanilino)benzonitrile
CID 43518137
propan-2-yl N-(2-amino-4-cyanophenyl)carbamate
CID 78965446
N-(2-amino-4-cyanophenyl)-5-methylfuran-2-carboxamide
CID 78965516
N-(2-amino-4-cyanophenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107174932

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea?
The IUPAC name of 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea (CID 143443807) is 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea.
What is the SMILES notation for 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea?
The canonical SMILES for 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea is Cc1cccc(C)c1CNC(=O)Nc1ccc(C#N)cc1N.
What is the InChIKey of 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea?
The InChIKey is JIVBZTJXFZSXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O/c1-11-4-3-5-12(2)14(11)10-20-17(22)21-16-7-6-13(9-18)8-15(16)19/h3-8H,10,19H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea?
1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea has a molecular weight of 294.36 g/mol, XLogP of 3.08, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-cyanophenyl)-3-[(2,6-dimethylphenyl)methyl]urea is sourced from PubChem (CID 143443807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).