1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea

C13H17ClN2O — CID 47306886

IUPAC1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)NC1CC1
InChIInChI=1S/C13H17ClN2O/c1-9(10-4-3-5-11(14)8-10)16(2)13(17)15-12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,15,17)
InChIKeyVCYQQNIDWDAGEQ-UHFFFAOYSA-N
MW252.75 g/mol
LogP3.20
Rot. Bonds3

About 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea

1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea (PubChem CID 47306886) has the molecular formula C13H17ClN2O and a molecular weight of 252.75 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea
PubChem CID47306886
Molecular FormulaC13H17ClN2O
Molecular Weight252.75 g/mol
Exact Mass252.10
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)NC1CC1
InChIInChI=1S/C13H17ClN2O/c1-9(10-4-3-5-11(14)8-10)16(2)13(17)15-12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,15,17)
InChIKeyVCYQQNIDWDAGEQ-UHFFFAOYSA-N
XLogP3.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-(oxolan-3-yl)urea
CID 115759275
3-(3-aminophenyl)-1-[1-(3-chlorophenyl)ethyl]-1-methylurea
CID 62985968
(2R)-1-[1-(3-chlorophenyl)ethyl-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78923305
N-(4-aminocyclohexyl)-2-(3-chlorophenyl)-3-methylbutanamide
CID 119476760
N-(4-aminocyclohexyl)-2-(3-chlorophenyl)propanamide;hydrochloride
CID 119478530
2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]-methylamino]acetic acid
CID 62983892
N-[1-(3-chlorophenyl)ethyl]-N-methylazepane-1-carboxamide
CID 116655792
2-[1-(3-chlorophenyl)propylamino]-N-cyclopropylpropanamide
CID 112551799
(2S)-2-[[1-(3-chlorophenyl)ethyl-methylcarbamoyl]amino]pentanoic acid
CID 107566911
(2S)-2-amino-N-[(1S)-1-(3-chlorophenyl)ethyl]-N,3-dimethylbutanamide
CID 93469731
N-[1-(3-chlorophenyl)ethyl]-N-methylcyclopropanecarboximidamide
CID 63181496
N-[1-(3-chlorophenyl)ethyl]-N,4-dimethylpyrrolidine-3-carboxamide
CID 63716502

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea (CID 47306886) is 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea is CC(c1cccc(Cl)c1)N(C)C(=O)NC1CC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea?
The InChIKey is VCYQQNIDWDAGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9(10-4-3-5-11(14)8-10)16(2)13(17)15-12-6-7-12/h3-5,8-9,12H,6-7H2,1-2H3,(H,15,17).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea?
1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea has a molecular weight of 252.75 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-3-cyclopropyl-1-methylurea is sourced from PubChem (CID 47306886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).