1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea

C14H21ClN2O4 — CID 108885416

IUPAC1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea
SMILESCCOC(CNC(=O)NCOc1ccc(Cl)cc1)OCC
InChIInChI=1S/C14H21ClN2O4/c1-3-19-13(20-4-2)9-16-14(18)17-10-21-12-7-5-11(15)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H2,16,17,18)
InChIKeyQQFRGNOOKQWTGH-UHFFFAOYSA-N
MW316.78 g/mol
LogP2.37
Rot. Bonds9

About 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea

1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea (PubChem CID 108885416) has the molecular formula C14H21ClN2O4 and a molecular weight of 316.78 g/mol. Its IUPAC name is 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea.

Molecular Properties

Compound Name1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea
PubChem CID108885416
Molecular FormulaC14H21ClN2O4
Molecular Weight316.78 g/mol
Exact Mass316.12
IUPAC Name1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea
SMILESCCOC(CNC(=O)NCOc1ccc(Cl)cc1)OCC
InChIInChI=1S/C14H21ClN2O4/c1-3-19-13(20-4-2)9-16-14(18)17-10-21-12-7-5-11(15)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H2,16,17,18)
InChIKeyQQFRGNOOKQWTGH-UHFFFAOYSA-N
XLogP2.37
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.78
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-diethoxyethyl)-3-[(4-propylphenoxy)methyl]urea
CID 108879692
1-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890719
1-(2,4-dichlorophenyl)-3-(2,2-diethoxyethyl)urea
CID 3301738
1-(2,2-diethoxyethyl)-3-(3-phenoxypropyl)urea
CID 108883305
1-[(4-chlorophenoxy)methyl]-3-[2-(4-chlorophenyl)ethyl]urea
CID 108885405
1-(2-chloroethyl)-3-[(4-ethoxyphenoxy)methyl]urea
CID 108890702
(4-chlorophenoxy)methylcarbamothioic S-acid
CID 88825777
1-[(4-chlorophenoxy)methyl]-3-[(2-methylphenyl)methyl]urea
CID 108885386
1-[(4-chlorophenoxy)methyl]-3-(pyridin-4-ylmethyl)urea
CID 108885189
1-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-3-(2,2-diethoxyethyl)urea
CID 43970438
1-[(4-chlorophenoxy)methyl]-3-(2,6-difluorophenyl)urea
CID 108885219
1-(3-acetylphenyl)-3-[(4-chlorophenoxy)methyl]urea
CID 108885167

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea?
The IUPAC name of 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea (CID 108885416) is 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea.
What is the SMILES notation for 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea?
The canonical SMILES for 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea is CCOC(CNC(=O)NCOc1ccc(Cl)cc1)OCC.
What is the InChIKey of 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea?
The InChIKey is QQFRGNOOKQWTGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O4/c1-3-19-13(20-4-2)9-16-14(18)17-10-21-12-7-5-11(15)6-8-12/h5-8,13H,3-4,9-10H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea?
1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea has a molecular weight of 316.78 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenoxy)methyl]-3-(2,2-diethoxyethyl)urea is sourced from PubChem (CID 108885416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).