1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea

C13H23N3O — CID 54949286

IUPAC1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea
SMILESCC(C)N(CCC#N)C(=O)NC1CCCCC1
InChIInChI=1S/C13H23N3O/c1-11(2)16(10-6-9-14)13(17)15-12-7-4-3-5-8-12/h11-12H,3-8,10H2,1-2H3,(H,15,17)
InChIKeyLKMXFIMOVSWHNU-UHFFFAOYSA-N
MW237.35 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea

1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea (PubChem CID 54949286) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea
PubChem CID54949286
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea
SMILESCC(C)N(CCC#N)C(=O)NC1CCCCC1
InChIInChI=1S/C13H23N3O/c1-11(2)16(10-6-9-14)13(17)15-12-7-4-3-5-8-12/h11-12H,3-8,10H2,1-2H3,(H,15,17)
InChIKeyLKMXFIMOVSWHNU-UHFFFAOYSA-N
XLogP2.65
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclohexyl-1-(3-hydroxypropyl)-1-propan-2-ylurea
CID 54916723
1-(2-cyanoethyl)-1-[2-[2-cyanoethyl(cyclohexylcarbamoyl)amino]ethyl]-3-cyclohexylurea
CID 4134451
2-[2-cyanoethyl(propan-2-yl)amino]-N-cyclohexylpropanamide
CID 54996933
3-[cyclopropylcarbamoyl(propan-2-yl)amino]propanoic acid
CID 61187933
2-[2-cyanoethyl(ethyl)amino]-N-cyclohexylacetamide
CID 54992919
3-cyclohexyl-1-(piperidin-4-ylmethyl)-1-propan-2-ylurea
CID 79720446
2-amino-N-(2-cyanoethyl)-N-propan-2-ylcyclohexane-1-carboxamide
CID 64823314
methyl 2-[cyclobutylcarbamoyl(propan-2-yl)amino]acetate
CID 116655081
N-(2-cyanoethyl)-N-propan-2-ylthiane-2-carboxamide
CID 80593789
1-benzyl-1-(2-cyanoethyl)-3-cyclohexylurea
CID 4685266
1,1-bis(cyanomethyl)-3-cyclopentylurea
CID 116653843
2-[butan-2-yl(cyclohexylcarbamoyl)amino]acetic acid
CID 60828429

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea?
The IUPAC name of 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea (CID 54949286) is 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea.
What is the SMILES notation for 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea?
The canonical SMILES for 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea is CC(C)N(CCC#N)C(=O)NC1CCCCC1.
What is the InChIKey of 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea?
The InChIKey is LKMXFIMOVSWHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11(2)16(10-6-9-14)13(17)15-12-7-4-3-5-8-12/h11-12H,3-8,10H2,1-2H3,(H,15,17).
What are the key properties of 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea?
1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea has a molecular weight of 237.35 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-3-cyclohexyl-1-propan-2-ylurea is sourced from PubChem (CID 54949286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).