1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea

C12H17ClN2O3 — CID 108890702

IUPAC1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccc(OCNC(=O)NCCCl)cc1
InChIInChI=1S/C12H17ClN2O3/c1-2-17-10-3-5-11(6-4-10)18-9-15-12(16)14-8-7-13/h3-6H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyBKLRNNCLVKYZHT-UHFFFAOYSA-N
MW272.73 g/mol
LogP1.96
Rot. Bonds7

About 1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea

1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea (PubChem CID 108890702) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea
PubChem CID108890702
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea
SMILESCCOc1ccc(OCNC(=O)NCCCl)cc1
InChIInChI=1S/C12H17ClN2O3/c1-2-17-10-3-5-11(6-4-10)18-9-15-12(16)14-8-7-13/h3-6H,2,7-9H2,1H3,(H2,14,15,16)
InChIKeyBKLRNNCLVKYZHT-UHFFFAOYSA-N
XLogP1.96
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-chloropropyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892893
6-[(4-ethoxyphenoxy)methylcarbamoylamino]hexanoic acid
CID 108890677
1-[(4-ethoxyphenoxy)methyl]-3-[2-(4-methylphenyl)ethyl]urea
CID 108890945
1-[(4-ethoxyphenoxy)methyl]-3-(4-phenylbutyl)urea
CID 108890956
1-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890719
1-(2-chloroethyl)-3-[(2-ethylphenoxy)methyl]urea
CID 108893263
1-(3-chloro-4-methylphenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890615
1-butyl-3-(phenoxymethyl)urea
CID 108888779
2-chloro-N-[(4-ethoxyphenyl)carbamoyl]acetamide
CID 12585306
1-[(4-ethoxyphenoxy)methyl]-3-(pyridin-2-ylmethyl)urea
CID 108890731
1-[(4-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)urea
CID 108884480
1-[(4-chlorophenoxy)methyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108885405

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea (CID 108890702) is 1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea is CCOc1ccc(OCNC(=O)NCCCl)cc1.
What is the InChIKey of 1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea?
The InChIKey is BKLRNNCLVKYZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-2-17-10-3-5-11(6-4-10)18-9-15-12(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-[(4-ethoxyphenoxy)methyl]urea?
1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea has a molecular weight of 272.73 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea is sourced from PubChem (CID 108890702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).