3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea

C15H23ClN2O2 — CID 112977185

IUPAC3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C15H23ClN2O2/c1-5-18(6-2)15(19)17-7-8-20-13-9-11(3)14(16)12(4)10-13/h9-10H,5-8H2,1-4H3,(H,17,19)
InChIKeyADBPAVVVXWSHQQ-UHFFFAOYSA-N
MW298.81 g/mol
LogP3.39
Rot. Bonds6

About 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea

3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea (PubChem CID 112977185) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea
PubChem CID112977185
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Name3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea
SMILESCCN(CC)C(=O)NCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C15H23ClN2O2/c1-5-18(6-2)15(19)17-7-8-20-13-9-11(3)14(16)12(4)10-13/h9-10H,5-8H2,1-4H3,(H,17,19)
InChIKeyADBPAVVVXWSHQQ-UHFFFAOYSA-N
XLogP3.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1-methylurea
CID 112977192
3-[2-(4-chlorophenoxy)ethyl]-1,1-diethylurea
CID 112970926
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]butanamide
CID 113103032
1,1-diethyl-3-[2-(3-methylphenoxy)ethyl]urea
CID 112969935
4-(4-chloro-3,5-dimethylphenoxy)butan-2-one
CID 39246924
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]oxolane-2-carboxamide
CID 113103038
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-(4-fluorophenyl)acetamide
CID 113103060
3-[2-(2-chloro-4-fluorophenoxy)ethyl]-1,1-diethylurea
CID 112977021
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2-ethylpiperidine-1-carboxamide
CID 112977193
1-(4-bromophenyl)-3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]urea
CID 112977212
N-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-phenylpropanamide
CID 113103062
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea
CID 112977247

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea?
The IUPAC name of 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea (CID 112977185) is 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea.
What is the SMILES notation for 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea?
The canonical SMILES for 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea is CCN(CC)C(=O)NCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea?
The InChIKey is ADBPAVVVXWSHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-5-18(6-2)15(19)17-7-8-20-13-9-11(3)14(16)12(4)10-13/h9-10H,5-8H2,1-4H3,(H,17,19).
What are the key properties of 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea?
3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea has a molecular weight of 298.81 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-1,1-diethylurea is sourced from PubChem (CID 112977185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).