1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea

C17H18Cl2N2O2 — CID 108880105

IUPAC1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C17H18Cl2N2O2/c1-10-4-5-11(2)16(12(10)3)23-9-20-17(22)21-15-8-13(18)6-7-14(15)19/h4-8H,9H2,1-3H3,(H2,20,21,22)
InChIKeyPITRNTKRMYCASH-UHFFFAOYSA-N
MW353.25 g/mol
LogP5.08
Rot. Bonds4

About 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea

1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (PubChem CID 108880105) has the molecular formula C17H18Cl2N2O2 and a molecular weight of 353.25 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
PubChem CID108880105
Molecular FormulaC17H18Cl2N2O2
Molecular Weight353.25 g/mol
Exact Mass352.07
IUPAC Name1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
SMILESCc1ccc(C)c(OCNC(=O)Nc2cc(Cl)ccc2Cl)c1C
InChIInChI=1S/C17H18Cl2N2O2/c1-10-4-5-11(2)16(12(10)3)23-9-20-17(22)21-15-8-13(18)6-7-14(15)19/h4-8H,9H2,1-3H3,(H2,20,21,22)
InChIKeyPITRNTKRMYCASH-UHFFFAOYSA-N
XLogP5.08
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.25
LogP ≤ 55.08
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-hydroxyphenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880185
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880195
1-[2-(4-chlorophenyl)ethyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880427
methyl 2-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoate
CID 108880175
1-[4-(diethylamino)-2-methylphenyl]-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880371
1-ethyl-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880234
1-(4-chloro-2-methylphenyl)-3-[(4-methylphenoxy)methyl]urea
CID 108892964
4-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108880088
1-(5-bromopyrimidin-2-yl)-3-[(2,3,6-trimethylphenoxy)methyl]urea
CID 108880431
1-(3-chloro-2-methylphenyl)-3-[(3,4-dimethylphenoxy)methyl]urea
CID 108878981
3-[(2,3,6-trimethylphenoxy)methylcarbamoylamino]benzoic acid
CID 108880080
1-(2,5-dichlorophenyl)-3-(3-methyl-2-oxobutyl)urea
CID 64993936

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The IUPAC name of 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea (CID 108880105) is 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is Cc1ccc(C)c(OCNC(=O)Nc2cc(Cl)ccc2Cl)c1C.
What is the InChIKey of 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
The InChIKey is PITRNTKRMYCASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18Cl2N2O2/c1-10-4-5-11(2)16(12(10)3)23-9-20-17(22)21-15-8-13(18)6-7-14(15)19/h4-8H,9H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea?
1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea has a molecular weight of 353.25 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-3-[(2,3,6-trimethylphenoxy)methyl]urea is sourced from PubChem (CID 108880105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).