1-(4-cyanophenyl)-3,3-diethyl-1-methylurea

C13H17N3O — CID 79161464

IUPAC1-(4-cyanophenyl)-3,3-diethyl-1-methylurea
SMILESCCN(CC)C(=O)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-4-16(5-2)13(17)15(3)12-8-6-11(10-14)7-9-12/h6-9H,4-5H2,1-3H3
InChIKeyCPFLJHQSLBIUGX-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.46
Rot. Bonds3

About 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea

1-(4-cyanophenyl)-3,3-diethyl-1-methylurea (PubChem CID 79161464) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3,3-diethyl-1-methylurea
PubChem CID79161464
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(4-cyanophenyl)-3,3-diethyl-1-methylurea
SMILESCCN(CC)C(=O)N(C)c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3O/c1-4-16(5-2)13(17)15(3)12-8-6-11(10-14)7-9-12/h6-9H,4-5H2,1-3H3
InChIKeyCPFLJHQSLBIUGX-UHFFFAOYSA-N
XLogP2.46
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(4-cyanophenyl)-N,3-dimethylpentanamide
CID 114874745
2-bromo-N-(4-cyanophenyl)-N-methylacetamide
CID 63679745
2-cyano-N-(4-cyanophenyl)-N-methylbutanamide
CID 62981149
2-[[(4-cyanophenyl)-methylcarbamoyl]-cyclopropylamino]acetic acid
CID 62982894
N-(4-cyanophenyl)-N-methyldecanamide
CID 65449344
2-amino-N-(4-cyanophenyl)-N,2-dimethylbutanamide
CID 79811112
N-(4-cyanophenyl)-2-hydroxy-N,2-dimethylpropanamide
CID 103429961
N-(4-cyanophenyl)-2-(ethylamino)-N,2-dimethylpropanamide
CID 62982145
4-(4-cyano-N-ethylanilino)benzonitrile
CID 102137566
2-amino-N-(4-cyanophenyl)-N,2-dimethylpropanamide
CID 62983360
N-(4-cyanophenyl)-2-methoxy-N,2-dimethylbutanamide
CID 114105638
N-(4-cyanophenyl)-3-ethyl-N,1-dimethylpyrazole-4-carboxamide
CID 102810450

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea?
The IUPAC name of 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea (CID 79161464) is 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea.
What is the SMILES notation for 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea?
The canonical SMILES for 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea is CCN(CC)C(=O)N(C)c1ccc(C#N)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea?
The InChIKey is CPFLJHQSLBIUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-16(5-2)13(17)15(3)12-8-6-11(10-14)7-9-12/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea?
1-(4-cyanophenyl)-3,3-diethyl-1-methylurea has a molecular weight of 231.30 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3,3-diethyl-1-methylurea is sourced from PubChem (CID 79161464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).