3-(5-cyano-2-methylphenyl)-1,1-diethylurea

C13H17N3O — CID 78983855

IUPAC3-(5-cyano-2-methylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C13H17N3O/c1-4-16(5-2)13(17)15-12-8-11(9-14)7-6-10(12)3/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyKNQRFITYKJTGPM-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.74
Rot. Bonds3

About 3-(5-cyano-2-methylphenyl)-1,1-diethylurea

3-(5-cyano-2-methylphenyl)-1,1-diethylurea (PubChem CID 78983855) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(5-cyano-2-methylphenyl)-1,1-diethylurea.

Molecular Properties

Compound Name3-(5-cyano-2-methylphenyl)-1,1-diethylurea
PubChem CID78983855
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-(5-cyano-2-methylphenyl)-1,1-diethylurea
SMILESCCN(CC)C(=O)Nc1cc(C#N)ccc1C
InChIInChI=1S/C13H17N3O/c1-4-16(5-2)13(17)15-12-8-11(9-14)7-6-10(12)3/h6-8H,4-5H2,1-3H3,(H,15,17)
InChIKeyKNQRFITYKJTGPM-UHFFFAOYSA-N
XLogP2.74
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[5-(3-aminoprop-1-ynyl)-2-methylphenyl]-1,1-diethylurea
CID 79161390
3-(4-cyano-2-methoxyphenyl)-1,1-diethylurea
CID 104844636
N-(5-cyano-2-methylphenyl)-2,2-dimethylbutanamide
CID 62678428
methyl N-(5-cyano-2-methylphenyl)carbamate
CID 62065723
methyl 2-(5-cyano-2-methylanilino)-2-oxoacetate
CID 112617117
(2S)-2-amino-N-(5-cyano-2-methylphenyl)-3-methylpentanamide
CID 62105604
3-(ethylamino)-4-methylbenzonitrile
CID 62105760
N-(5-cyano-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602590
1,1-diethyl-3-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]urea
CID 79162284
N-(5-cyano-2-methylphenyl)-2-ethylhexanamide
CID 47475993
2-[(5-bromo-2-methylphenyl)carbamoyl-ethylamino]acetic acid
CID 61205603
2-(5-cyano-2-methylanilino)-N-ethylacetamide
CID 62059546

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-2-methylphenyl)-1,1-diethylurea?
The IUPAC name of 3-(5-cyano-2-methylphenyl)-1,1-diethylurea (CID 78983855) is 3-(5-cyano-2-methylphenyl)-1,1-diethylurea.
What is the SMILES notation for 3-(5-cyano-2-methylphenyl)-1,1-diethylurea?
The canonical SMILES for 3-(5-cyano-2-methylphenyl)-1,1-diethylurea is CCN(CC)C(=O)Nc1cc(C#N)ccc1C.
What is the InChIKey of 3-(5-cyano-2-methylphenyl)-1,1-diethylurea?
The InChIKey is KNQRFITYKJTGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-4-16(5-2)13(17)15-12-8-11(9-14)7-6-10(12)3/h6-8H,4-5H2,1-3H3,(H,15,17).
What are the key properties of 3-(5-cyano-2-methylphenyl)-1,1-diethylurea?
3-(5-cyano-2-methylphenyl)-1,1-diethylurea has a molecular weight of 231.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-2-methylphenyl)-1,1-diethylurea is sourced from PubChem (CID 78983855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).