1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea

C12H17ClN2O2 — CID 108893263

IUPAC1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea
SMILESCCc1ccccc1OCNC(=O)NCCCl
InChIInChI=1S/C12H17ClN2O2/c1-2-10-5-3-4-6-11(10)17-9-15-12(16)14-8-7-13/h3-6H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyRBVUUYIXOPTMPH-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.12
Rot. Bonds6

About 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea

1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea (PubChem CID 108893263) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea
PubChem CID108893263
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea
SMILESCCc1ccccc1OCNC(=O)NCCCl
InChIInChI=1S/C12H17ClN2O2/c1-2-10-5-3-4-6-11(10)17-9-15-12(16)14-8-7-13/h3-6H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyRBVUUYIXOPTMPH-UHFFFAOYSA-N
XLogP2.12
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-[(2-ethylphenoxy)methylcarbamoylamino]ethyl]carbamate
CID 108893525
1-[(2-ethylphenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108893488
1-[(2-ethylphenoxy)methyl]-3-phenylurea
CID 108893317
1-[(2-ethylphenoxy)methyl]-3-pyrimidin-2-ylurea
CID 108893308
1-[(2-ethylphenoxy)methyl]-3-(4-fluorophenyl)urea
CID 108893256
2-[(2-ethylphenoxy)methylcarbamoylamino]propanoic acid
CID 108893237
1-(2,6-difluorophenyl)-3-[(2-ethylphenoxy)methyl]urea
CID 108893321
1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890702
1-cyclododecyl-3-[(2-ethylphenoxy)methyl]urea
CID 108893285
1-[(2-ethoxyphenoxy)methyl]-3-[2-(2-fluorophenyl)ethyl]urea
CID 108877434
1-[2-(2-ethylphenoxy)ethyl]-3-(2-phenylethyl)urea
CID 112971668
1-[(2-ethoxyphenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108877424

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea (CID 108893263) is 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea is CCc1ccccc1OCNC(=O)NCCCl.
What is the InChIKey of 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea?
The InChIKey is RBVUUYIXOPTMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-2-10-5-3-4-6-11(10)17-9-15-12(16)14-8-7-13/h3-6H,2,7-9H2,1H3,(H2,14,15,16).
What are the key properties of 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea?
1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea has a molecular weight of 256.73 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea is sourced from PubChem (CID 108893263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).