3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea

C11H15ClN2O3 — CID 54473679

IUPAC3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1cccc(OCCCl)c1
InChIInChI=1S/C11H15ClN2O3/c1-14(16-2)11(15)13-9-4-3-5-10(8-9)17-7-6-12/h3-5,8H,6-7H2,1-2H3,(H,13,15)
InChIKeyXKBGHUZIBUWQKH-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.33
Rot. Bonds5

About 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea

3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea (PubChem CID 54473679) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea
PubChem CID54473679
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1cccc(OCCCl)c1
InChIInChI=1S/C11H15ClN2O3/c1-14(16-2)11(15)13-9-4-3-5-10(8-9)17-7-6-12/h3-5,8H,6-7H2,1-2H3,(H,13,15)
InChIKeyXKBGHUZIBUWQKH-UHFFFAOYSA-N
XLogP2.33
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12801927
1-methoxy-1-methyl-3-[3-[3-(2-methylphenyl)propoxy]phenyl]urea
CID 12953602
3-[3-[2-(1-adamantyl)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 15583000
1-methoxy-1-methyl-3-(3-phenoxyphenyl)urea
CID 13424071
1-methoxy-1-methyl-3-[3-[2-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]urea
CID 14499859
3-[3-(2-aminoethoxy)phenyl]-1,1-dimethylurea
CID 79154063
3-[3-(2-bromo-1,1,2-trifluoroethoxy)phenyl]-1-methoxy-1-methylurea
CID 21446419
1-[2-(3-chlorophenoxy)ethyl]-3-(3-chlorophenyl)-1-methylurea
CID 24528515
1-[2-(4-methoxyphenoxy)ethyl]-3-(3-methoxyphenyl)-1-methylurea
CID 51328279
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
N-[3-[3-(dimethylamino)propoxy]phenyl]acetamide
CID 71811695
2-[3-[[ethyl(methyl)carbamoyl]amino]phenoxy]acetic acid
CID 61194487

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea (CID 54473679) is 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea is CON(C)C(=O)Nc1cccc(OCCCl)c1.
What is the InChIKey of 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea?
The InChIKey is XKBGHUZIBUWQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-14(16-2)11(15)13-9-4-3-5-10(8-9)17-7-6-12/h3-5,8H,6-7H2,1-2H3,(H,13,15).
What are the key properties of 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea?
3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea has a molecular weight of 258.70 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 54473679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).