3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea

C17H19ClN2O2 — CID 108877992

IUPAC3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea
SMILESCc1cc(OCNC(=O)N(C)c2ccccc2)cc(C)c1Cl
InChIInChI=1S/C17H19ClN2O2/c1-12-9-15(10-13(2)16(12)18)22-11-19-17(21)20(3)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyNABJPGHTHQPIDT-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.14
Rot. Bonds4

About 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea

3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea (PubChem CID 108877992) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea
PubChem CID108877992
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea
SMILESCc1cc(OCNC(=O)N(C)c2ccccc2)cc(C)c1Cl
InChIInChI=1S/C17H19ClN2O2/c1-12-9-15(10-13(2)16(12)18)22-11-19-17(21)20(3)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,19,21)
InChIKeyNABJPGHTHQPIDT-UHFFFAOYSA-N
XLogP4.14
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.14
H-Bond Donors ≤ 51
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-(4-hydroxyphenyl)-1-methyl-3-(phenoxymethyl)urea
CID 108888950
N-(4-aminophenyl)-N-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoyl]acetamide
CID 108877848
1-benzhydryl-3-[(4-chloro-3,5-dimethylphenoxy)methyl]urea
CID 108877907
3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-methyl-N-phenylbenzamide
CID 17227717
3-[(2-tert-butyl-4-methylphenoxy)methyl]-1-methyl-1-phenylurea
CID 108877619
1-methyl-1-phenyl-3-[2-(2,3,6-trimethylphenoxy)ethyl]urea
CID 112974328
1-benzyl-1-methyl-3-(phenoxymethyl)urea
CID 108888867
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2,6-diethylphenyl)urea
CID 108877931
N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043
2-(4-chloro-3,5-dimethylphenoxy)-N-phenylacetamide
CID 918181
3-[(3-chlorophenyl)methyl]-1-methyl-1-phenylurea
CID 110301228
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3-(2-cyanophenyl)urea
CID 108877870

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea?
The IUPAC name of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea (CID 108877992) is 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea is Cc1cc(OCNC(=O)N(C)c2ccccc2)cc(C)c1Cl.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea?
The InChIKey is NABJPGHTHQPIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-12-9-15(10-13(2)16(12)18)22-11-19-17(21)20(3)14-7-5-4-6-8-14/h4-10H,11H2,1-3H3,(H,19,21).
What are the key properties of 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea?
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea has a molecular weight of 318.80 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea is sourced from PubChem (CID 108877992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).