1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea

C20H25ClN2O2 — CID 108877931

IUPAC1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
SMILESCCc1cccc(CC)c1NC(=O)NCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C20H25ClN2O2/c1-5-15-8-7-9-16(6-2)19(15)23-20(24)22-12-25-17-10-13(3)18(21)14(4)11-17/h7-11H,5-6,12H2,1-4H3,(H2,22,23,24)
InChIKeyJTWXEUTZCCMVBB-UHFFFAOYSA-N
MW360.89 g/mol
LogP5.24
Rot. Bonds6

About 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea (PubChem CID 108877931) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea.

Molecular Properties

Compound Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
PubChem CID108877931
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
SMILESCCc1cccc(CC)c1NC(=O)NCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C20H25ClN2O2/c1-5-15-8-7-9-16(6-2)19(15)23-20(24)22-12-25-17-10-13(3)18(21)14(4)11-17/h7-11H,5-6,12H2,1-4H3,(H2,22,23,24)
InChIKeyJTWXEUTZCCMVBB-UHFFFAOYSA-N
XLogP5.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
CID 108877937
1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878147
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
CID 108877870
1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878155
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 108877934
4-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzamide
CID 108878087
1-[(3,4-dimethylphenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108879253
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(3-chloro-4-fluorophenyl)urea
CID 108878088
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-3-(2,6-difluorophenyl)urea
CID 112977247
1-(2,6-diethylphenyl)-3-[2-(3,5-dimethoxyphenoxy)ethyl]urea
CID 112975693

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea?
The IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea (CID 108877931) is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea.
What is the SMILES notation for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea?
The canonical SMILES for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea is CCc1cccc(CC)c1NC(=O)NCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea?
The InChIKey is JTWXEUTZCCMVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-5-15-8-7-9-16(6-2)19(15)23-20(24)22-12-25-17-10-13(3)18(21)14(4)11-17/h7-11H,5-6,12H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea?
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea has a molecular weight of 360.89 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea is sourced from PubChem (CID 108877931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).