1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea

C12H17ClN2O2 — CID 170628856

IUPAC1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea
SMILESCOC(C)c1ccccc1NC(=O)NCCCl
InChIInChI=1S/C12H17ClN2O2/c1-9(17-2)10-5-3-4-6-11(10)15-12(16)14-8-7-13/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyFTAHIUCMMZKGMH-UHFFFAOYSA-N
MW256.73 g/mol
LogP2.75
Rot. Bonds5

About 1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea

1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea (PubChem CID 170628856) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea
PubChem CID170628856
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea
SMILESCOC(C)c1ccccc1NC(=O)NCCCl
InChIInChI=1S/C12H17ClN2O2/c1-9(17-2)10-5-3-4-6-11(10)15-12(16)14-8-7-13/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16)
InChIKeyFTAHIUCMMZKGMH-UHFFFAOYSA-N
XLogP2.75
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methoxyethyl)phenyl]acetamide
CID 56609404
1-(2-chloroethyl)-3-(2-hydroxyphenyl)urea
CID 108871425
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CID 86811936
1-[3-(2-chlorophenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
CID 108883342
1-(2-chloroethyl)-3-(2-sulfamoylphenyl)urea
CID 14868379
1-[2-(2-ethylphenoxy)ethyl]-3-(2-propan-2-ylphenyl)urea
CID 112971732
1-(2-butan-2-ylphenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 108900398
4-(2-chloroethylcarbamoylamino)-N-(2-methoxyphenyl)benzamide
CID 2344102
1-[3-(2,6-dimethylphenoxy)propyl]-3-(2-propan-2-ylphenyl)urea
CID 108881561
1-[(2R)-2-methoxy-2-(2-methylphenyl)ethyl]-3-(2-methylphenyl)urea
CID 97417882
(2S)-2-chloro-N-[3-oxo-3-(2-propan-2-ylanilino)propyl]propanamide
CID 26584984
1-(2-chlorophenyl)-3-[(2R)-2-methoxy-2-(2-methylphenyl)ethyl]urea
CID 97417892

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea (CID 170628856) is 1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea is COC(C)c1ccccc1NC(=O)NCCCl.
What is the InChIKey of 1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea?
The InChIKey is FTAHIUCMMZKGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-9(17-2)10-5-3-4-6-11(10)15-12(16)14-8-7-13/h3-6,9H,7-8H2,1-2H3,(H2,14,15,16).
What are the key properties of 1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea?
1-(2-chloroethyl)-3-[2-(1-methoxyethyl)phenyl]urea has a molecular weight of 256.73 g/mol, XLogP of 2.75, 5 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-(1-methoxyethyl)phenyl]urea is sourced from PubChem (CID 170628856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).