1-(2-cyanophenyl)-3-pentan-3-ylurea

C13H17N3O — CID 108888228

IUPAC1-(2-cyanophenyl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H17N3O/c1-3-11(4-2)15-13(17)16-12-8-6-5-7-10(12)9-14/h5-8,11H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyIJDXJTBHSLVAOS-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.87
Rot. Bonds4

About 1-(2-cyanophenyl)-3-pentan-3-ylurea

1-(2-cyanophenyl)-3-pentan-3-ylurea (PubChem CID 108888228) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-3-pentan-3-ylurea.

Molecular Properties

Compound Name1-(2-cyanophenyl)-3-pentan-3-ylurea
PubChem CID108888228
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-(2-cyanophenyl)-3-pentan-3-ylurea
SMILESCCC(CC)NC(=O)Nc1ccccc1C#N
InChIInChI=1S/C13H17N3O/c1-3-11(4-2)15-13(17)16-12-8-6-5-7-10(12)9-14/h5-8,11H,3-4H2,1-2H3,(H2,15,16,17)
InChIKeyIJDXJTBHSLVAOS-UHFFFAOYSA-N
XLogP2.87
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-amino-N-(2-cyanophenyl)butanamide
CID 79024962
1-(2-chlorophenyl)-3-pentan-3-ylurea
CID 47103627
1-(2-bromophenyl)-3-pentan-3-ylurea
CID 108888381
(2R)-2-[(2-cyanophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 103927534
1-(2-cyano-4-fluorophenyl)-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 97025761
2-[(2-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 61229493
N-(2-cyanophenyl)-2-ethylsulfinylpropanamide
CID 64691502
1-pentan-3-yl-3-(2-phenylsulfanylphenyl)urea
CID 108888275
1-(3-cyano-2-methylphenyl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99825876
N-(2-cyanophenyl)-2-[methyl(propyl)amino]propanamide
CID 43271243
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
N-(2-cyanophenyl)-2-propylsulfanylpropanamide
CID 43188543

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-3-pentan-3-ylurea?
The IUPAC name of 1-(2-cyanophenyl)-3-pentan-3-ylurea (CID 108888228) is 1-(2-cyanophenyl)-3-pentan-3-ylurea.
What is the SMILES notation for 1-(2-cyanophenyl)-3-pentan-3-ylurea?
The canonical SMILES for 1-(2-cyanophenyl)-3-pentan-3-ylurea is CCC(CC)NC(=O)Nc1ccccc1C#N.
What is the InChIKey of 1-(2-cyanophenyl)-3-pentan-3-ylurea?
The InChIKey is IJDXJTBHSLVAOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-3-11(4-2)15-13(17)16-12-8-6-5-7-10(12)9-14/h5-8,11H,3-4H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2-cyanophenyl)-3-pentan-3-ylurea?
1-(2-cyanophenyl)-3-pentan-3-ylurea has a molecular weight of 231.30 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-3-pentan-3-ylurea is sourced from PubChem (CID 108888228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).