1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea

C13H17N3O — CID 110664273

IUPAC1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea
SMILESCc1ccc(C(C#N)NC(=O)NC(C)C)cc1
InChIInChI=1S/C13H17N3O/c1-9(2)15-13(17)16-12(8-14)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3,(H2,15,16,17)
InChIKeyZCWJAEZYRWSZJE-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.27
Rot. Bonds3

About 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea

1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea (PubChem CID 110664273) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea
PubChem CID110664273
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea
SMILESCc1ccc(C(C#N)NC(=O)NC(C)C)cc1
InChIInChI=1S/C13H17N3O/c1-9(2)15-13(17)16-12(8-14)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3,(H2,15,16,17)
InChIKeyZCWJAEZYRWSZJE-UHFFFAOYSA-N
XLogP2.27
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyano-N-[cyano-(4-methylphenyl)methyl]cyclopropane-1-carboxamide
CID 141319604
1-[cyano(phenyl)methyl]-3-methylurea
CID 86162991
N-[cyano(phenyl)methyl]-4-methylbenzamide
CID 10399858
N-[cyano-(4-methylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 110664203
N-[cyano-(4-methylphenyl)methyl]pyridine-2-carboxamide
CID 110664180
N-[cyano-(4-methylphenyl)methyl]-3-fluorobenzamide
CID 82123290
[(R)-cyano(phenyl)methyl]carbamic acid
CID 90107575
N-[cyano-(4-methylphenyl)methyl]-2-(4-ethoxyphenyl)acetamide
CID 110664177
N-[2-[[cyano-(4-methylphenyl)methyl]amino]ethyl]acetamide
CID 84816804
N-[cyano-(4-methylphenyl)methyl]-3-(dimethylamino)benzamide
CID 110664187
N-[cyano-(4-methylphenyl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 110664185
2-amino-2-(4-methylphenyl)-N-[4-(propan-2-ylcarbamoylamino)phenyl]acetamide;hydrochloride
CID 120667005

Frequently Asked Questions

What is the IUPAC name of 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea (CID 110664273) is 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea is Cc1ccc(C(C#N)NC(=O)NC(C)C)cc1.
What is the InChIKey of 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea?
The InChIKey is ZCWJAEZYRWSZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9(2)15-13(17)16-12(8-14)11-6-4-10(3)5-7-11/h4-7,9,12H,1-3H3,(H2,15,16,17).
What are the key properties of 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea?
1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea has a molecular weight of 231.30 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyano-(4-methylphenyl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 110664273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).