1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea

C14H17N3O — CID 54949101

IUPAC1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(CCC#N)C2CC2)c1
InChIInChI=1S/C14H17N3O/c1-11-4-2-5-12(10-11)16-14(18)17(9-3-8-15)13-6-7-13/h2,4-5,10,13H,3,6-7,9H2,1H3,(H,16,18)
InChIKeyCCVTWRFXOMOFKN-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.90
Rot. Bonds4

About 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea

1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea (PubChem CID 54949101) has the molecular formula C14H17N3O and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
PubChem CID54949101
Molecular FormulaC14H17N3O
Molecular Weight243.31 g/mol
Exact Mass243.14
IUPAC Name1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)N(CCC#N)C2CC2)c1
InChIInChI=1S/C14H17N3O/c1-11-4-2-5-12(10-11)16-14(18)17(9-3-8-15)13-6-7-13/h2,4-5,10,13H,3,6-7,9H2,1H3,(H,16,18)
InChIKeyCCVTWRFXOMOFKN-UHFFFAOYSA-N
XLogP2.90
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-cyclopentyl-1-(2-hydroxyethyl)-3-(3-methylphenyl)urea
CID 54999134
4-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]-2-fluorobenzoic acid
CID 107796191
1-(2-cyanoethyl)-1-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-yl)urea
CID 71870344
1-(2-cyanoethyl)-1-cyclopropyl-3-[4-[(4-methylpyrazol-1-yl)methyl]phenyl]urea
CID 71992220
1-(2-cyanoethyl)-1-methyl-3-(3-methylphenyl)thiourea
CID 7942269
2-[2-[[2-cyanoethyl(cyclopropyl)carbamoyl]amino]phenyl]acetic acid
CID 62535184
N,N-bis(2-cyanoethyl)-2-(3-methylanilino)acetamide
CID 78821946
N-(2-cyanoethyl)-N-cyclopropyl-2,3-dimethylbenzamide
CID 54997264
3-(3-acetylphenyl)-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 60765143
N-(2-cyanoethyl)-N-cyclopropyl-2-(2,5-dimethylphenyl)acetamide
CID 62539671
N-(2-cyanoethyl)-2-methyl-5-[(3-methylphenyl)sulfamoyl]-N-(oxan-4-yl)benzamide
CID 56572383
3-[cyclopropyl(methylsulfonyl)amino]-N-(3-methylphenyl)propanamide
CID 113136334

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea?
The IUPAC name of 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea (CID 54949101) is 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea?
The canonical SMILES for 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)N(CCC#N)C2CC2)c1.
What is the InChIKey of 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea?
The InChIKey is CCVTWRFXOMOFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O/c1-11-4-2-5-12(10-11)16-14(18)17(9-3-8-15)13-6-7-13/h2,4-5,10,13H,3,6-7,9H2,1H3,(H,16,18).
What are the key properties of 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea?
1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea has a molecular weight of 243.31 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanoethyl)-1-cyclopropyl-3-(3-methylphenyl)urea is sourced from PubChem (CID 54949101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).