1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea

C17H19ClN2O2 — CID 108878981

IUPAC1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2cccc(Cl)c2C)cc1C
InChIInChI=1S/C17H19ClN2O2/c1-11-7-8-14(9-12(11)2)22-10-19-17(21)20-16-6-4-5-15(18)13(16)3/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyXGDDJUHWNDTTGM-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.42
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea

1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea (PubChem CID 108878981) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea
PubChem CID108878981
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Name1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea
SMILESCc1ccc(OCNC(=O)Nc2cccc(Cl)c2C)cc1C
InChIInChI=1S/C17H19ClN2O2/c1-11-7-8-14(9-12(11)2)22-10-19-17(21)20-16-6-4-5-15(18)13(16)3/h4-9H,10H2,1-3H3,(H2,19,20,21)
InChIKeyXGDDJUHWNDTTGM-UHFFFAOYSA-N
XLogP4.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.42
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-[(3,4-dimethylphenoxy)methyl]-3-naphthalen-1-ylurea
CID 108879176
1-[(3,4-dimethylphenoxy)methyl]-3-(2,6-dimethylphenyl)urea
CID 108879253
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethylphenoxy)acetate
CID 7709524
(2S)-N-(3-chloro-2-methylphenyl)-2-(3,4-dimethylphenoxy)butanamide
CID 92676372
1-(3-chloro-2-methylphenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894261
1-[(3,4-dimethylphenoxy)methyl]-3-pyrimidin-2-ylurea
CID 108879109
1-(3-chloro-2-methylphenyl)-3-[2-(3,5-dimethoxyphenoxy)ethyl]urea
CID 112975702
1-[(3,4-dimethylphenoxy)methyl]-3-(6-methyl-2-pyridinyl)urea
CID 108879152
1-(2,3-dimethylphenyl)-3-(phenoxymethyl)urea
CID 108888843
1,3-bis(3-chloro-2-methylphenyl)urea
CID 588174
1-(3-chloro-2-methylphenyl)-3-[(4-ethoxyphenyl)methyl]urea
CID 108884299
1-[(3,4-dimethylphenoxy)methyl]-3-pyridin-2-ylurea
CID 108879154

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea (CID 108878981) is 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea is Cc1ccc(OCNC(=O)Nc2cccc(Cl)c2C)cc1C.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea?
The InChIKey is XGDDJUHWNDTTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-11-7-8-14(9-12(11)2)22-10-19-17(21)20-16-6-4-5-15(18)13(16)3/h4-9H,10H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea?
1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea has a molecular weight of 318.80 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108878981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).