3-(2-chloroethyl)-1-ethyl-1-phenylurea

C11H15ClN2O — CID 71675641

IUPAC3-(2-chloroethyl)-1-ethyl-1-phenylurea
SMILESCCN(C(=O)NCCCl)c1ccccc1
InChIInChI=1S/C11H15ClN2O/c1-2-14(11(15)13-9-8-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)
InChIKeyXMMLNVZUYHLVJI-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.46
Rot. Bonds4

About 3-(2-chloroethyl)-1-ethyl-1-phenylurea

3-(2-chloroethyl)-1-ethyl-1-phenylurea (PubChem CID 71675641) has the molecular formula C11H15ClN2O and a molecular weight of 226.71 g/mol. Its IUPAC name is 3-(2-chloroethyl)-1-ethyl-1-phenylurea.

Molecular Properties

Compound Name3-(2-chloroethyl)-1-ethyl-1-phenylurea
PubChem CID71675641
Molecular FormulaC11H15ClN2O
Molecular Weight226.71 g/mol
Exact Mass226.09
IUPAC Name3-(2-chloroethyl)-1-ethyl-1-phenylurea
SMILESCCN(C(=O)NCCCl)c1ccccc1
InChIInChI=1S/C11H15ClN2O/c1-2-14(11(15)13-9-8-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15)
InChIKeyXMMLNVZUYHLVJI-UHFFFAOYSA-N
XLogP2.46
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-phenyl-3-(3-phenylpropyl)urea
CID 108990490
3-chloro-N-[ethyl(phenyl)carbamoyl]propanamide
CID 43146327
3-[2-(3-chlorophenyl)ethyl]-1-ethyl-1-phenylurea
CID 108901403
3-[(2-chlorophenyl)methyl]-1-ethyl-1-phenylurea
CID 108897659
1-ethyl-1-phenyl-3-(3-triethoxysilylpropyl)urea
CID 91387423
3-[[ethyl(phenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62670102
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-1-phenylurea
CID 108901911
3-[2-(3-bromophenyl)ethyl]-1-ethyl-1-phenylurea
CID 108901655
3-[2-(2-bromophenoxy)ethyl]-1-ethyl-1-phenylurea
CID 112971088
N,N'-diethyl-N,N'-diphenylpropanediamide
CID 14847934
1-ethyl-1-phenyl-3-[2-(2,4,6-trimethylphenoxy)ethyl]urea
CID 112974629
3-[2-(3,4-dimethylphenoxy)ethyl]-1-ethyl-1-phenylurea
CID 112974161

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-1-ethyl-1-phenylurea?
The IUPAC name of 3-(2-chloroethyl)-1-ethyl-1-phenylurea (CID 71675641) is 3-(2-chloroethyl)-1-ethyl-1-phenylurea.
What is the SMILES notation for 3-(2-chloroethyl)-1-ethyl-1-phenylurea?
The canonical SMILES for 3-(2-chloroethyl)-1-ethyl-1-phenylurea is CCN(C(=O)NCCCl)c1ccccc1.
What is the InChIKey of 3-(2-chloroethyl)-1-ethyl-1-phenylurea?
The InChIKey is XMMLNVZUYHLVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O/c1-2-14(11(15)13-9-8-12)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,13,15).
What are the key properties of 3-(2-chloroethyl)-1-ethyl-1-phenylurea?
3-(2-chloroethyl)-1-ethyl-1-phenylurea has a molecular weight of 226.71 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroethyl)-1-ethyl-1-phenylurea is sourced from PubChem (CID 71675641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).