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

C16H16Cl2N2O2 — CID 108878230

IUPAC1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
SMILESCc1cccc(OCNC(=O)Nc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C16H16Cl2N2O2/c1-10-4-3-5-15(11(10)2)22-9-19-16(21)20-12-6-7-13(17)14(18)8-12/h3-8H,9H2,1-2H3,(H2,19,20,21)
InChIKeyNMNBVLLBTSJBAL-UHFFFAOYSA-N
MW339.22 g/mol
LogP4.77
Rot. Bonds4

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

1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea (PubChem CID 108878230) has the molecular formula C16H16Cl2N2O2 and a molecular weight of 339.22 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
PubChem CID108878230
Molecular FormulaC16H16Cl2N2O2
Molecular Weight339.22 g/mol
Exact Mass338.06
IUPAC Name1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea
SMILESCc1cccc(OCNC(=O)Nc2ccc(Cl)c(Cl)c2)c1C
InChIInChI=1S/C16H16Cl2N2O2/c1-10-4-3-5-15(11(10)2)22-9-19-16(21)20-12-6-7-13(17)14(18)8-12/h3-8H,9H2,1-2H3,(H2,19,20,21)
InChIKeyNMNBVLLBTSJBAL-UHFFFAOYSA-N
XLogP4.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 54.77
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

4-[(2,3-dimethylphenoxy)methylcarbamoylamino]benzenesulfonic acid
CID 108878223
1-[(2,4-dichlorophenoxy)methyl]-3-(3,4-dichlorophenyl)urea
CID 108880841
1-[(2,3-dimethylphenoxy)methyl]-3-(4-sulfamoylphenyl)urea
CID 108878284
1-[(2,3-dimethylphenoxy)methyl]-3-(5-methyl-2-pyridinyl)urea
CID 108878565
1-(3-chloro-4-methylphenyl)-3-(phenoxymethyl)urea
CID 108888748
1-[(2,3-dimethylphenoxy)methyl]-3-(5-hydroxynaphthalen-1-yl)urea
CID 108878287
1-[(2,3-dimethylphenoxy)methyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108878288
1-[(2,3-dimethylphenoxy)methyl]-3-(2-ethylphenyl)urea
CID 108878458
1-(2-chloro-6-methylphenyl)-3-(3,4-dichlorophenyl)urea
CID 4224094
3,4-dichloro-N-[2-(2,3-dimethylphenoxy)ethyl]benzamide
CID 113100933
1-[2-(2-chlorophenyl)ethyl]-3-[(2,3-dimethylphenoxy)methyl]urea
CID 108878554
N-[3-[(4-chloro-3,5-dimethylphenoxy)methylcarbamoylamino]phenyl]acetamide
CID 108878043

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea (CID 108878230) is 1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea is Cc1cccc(OCNC(=O)Nc2ccc(Cl)c(Cl)c2)c1C.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea?
The InChIKey is NMNBVLLBTSJBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N2O2/c1-10-4-3-5-15(11(10)2)22-9-19-16(21)20-12-6-7-13(17)14(18)8-12/h3-8H,9H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea?
1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea has a molecular weight of 339.22 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[(2,3-dimethylphenoxy)methyl]urea is sourced from PubChem (CID 108878230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).