1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea

C20H25ClN2O2 — CID 108878147

IUPAC1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
SMILESCCC(C)c1ccccc1NC(=O)NCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C20H25ClN2O2/c1-5-13(2)17-8-6-7-9-18(17)23-20(24)22-12-25-16-10-14(3)19(21)15(4)11-16/h6-11,13H,5,12H2,1-4H3,(H2,22,23,24)
InChIKeyIKCOHUMIXWNLAD-UHFFFAOYSA-N
MW360.89 g/mol
LogP5.63
Rot. Bonds6

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

1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea (PubChem CID 108878147) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
PubChem CID108878147
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
SMILESCCC(C)c1ccccc1NC(=O)NCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C20H25ClN2O2/c1-5-13(2)17-8-6-7-9-18(17)23-20(24)22-12-25-16-10-14(3)19(21)15(4)11-16/h6-11,13H,5,12H2,1-4H3,(H2,22,23,24)
InChIKeyIKCOHUMIXWNLAD-UHFFFAOYSA-N
XLogP5.63
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 ≤ 55.63
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

1-(2-butan-2-ylphenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878520
methyl 2-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]benzoate
CID 108877937
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
CID 108877870
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-3-methylphenoxy)propanamide
CID 7542731
1-(2-amino-4-methylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108878155
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,5-dimethoxyphenyl)urea
CID 108877934
1-(2-butan-2-ylphenyl)-3-[2-(2-chlorophenyl)ethyl]urea
CID 108900398
N-[2-[(2R)-butan-2-yl]phenyl]-2-(4-chloro-2,6-dimethylphenoxy)acetamide
CID 7936062
1-(2-butan-2-ylphenyl)-3-[(4-methylphenyl)methyl]urea
CID 108899158

Frequently Asked Questions

What is the IUPAC name of 1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea (CID 108878147) is 1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea is CCC(C)c1ccccc1NC(=O)NCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of 1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
The InChIKey is IKCOHUMIXWNLAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-5-13(2)17-8-6-7-9-18(17)23-20(24)22-12-25-16-10-14(3)19(21)15(4)11-16/h6-11,13H,5,12H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea?
1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea has a molecular weight of 360.89 g/mol, XLogP of 5.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-butan-2-ylphenyl)-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108878147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).