3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea

C18H20Cl2N2O2 — CID 54419076

IUPAC3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1cccc(CCCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H20Cl2N2O2/c1-22(24-2)18(23)21-15-8-4-7-13(11-15)5-3-6-14-9-10-16(19)17(20)12-14/h4,7-12H,3,5-6H2,1-2H3,(H,21,23)
InChIKeyVZNFGEMRTGYTJY-UHFFFAOYSA-N
MW367.28 g/mol
LogP5.19
Rot. Bonds6

About 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea

3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea (PubChem CID 54419076) has the molecular formula C18H20Cl2N2O2 and a molecular weight of 367.28 g/mol. Its IUPAC name is 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea.

Molecular Properties

Compound Name3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea
PubChem CID54419076
Molecular FormulaC18H20Cl2N2O2
Molecular Weight367.28 g/mol
Exact Mass366.09
IUPAC Name3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea
SMILESCON(C)C(=O)Nc1cccc(CCCc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C18H20Cl2N2O2/c1-22(24-2)18(23)21-15-8-4-7-13(11-15)5-3-6-14-9-10-16(19)17(20)12-14/h4,7-12H,3,5-6H2,1-2H3,(H,21,23)
InChIKeyVZNFGEMRTGYTJY-UHFFFAOYSA-N
XLogP5.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.28
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(3-cyclohexylpropyl)phenyl]-1-methoxy-1-methylurea
CID 86029483
1-methoxy-1-methyl-3-[3-[3-(2-methylcyclohexyl)propyl]phenyl]urea
CID 86029488
3-(3,4-dichlorophenyl)-N-methoxy-N-methylpropanamide
CID 86728179
1-[3-(3,4-dichlorophenyl)propyl]-3-methoxy-3-methyl-1-phenylurea
CID 19834547
3-[3-(2-chloroethoxy)phenyl]-1-methoxy-1-methylurea
CID 54473679
methyl 3-[3-(3,4-dichlorophenyl)propanoylamino]benzoate
CID 100595486
1-methoxy-1-methyl-3-(3-phenoxyphenyl)urea
CID 13424071
1-methoxy-1-methyl-3-[3-(trifluoromethyl)phenyl]urea
CID 13424059
N-[3-(chloromethyl)phenyl]-2-(3,4-dichlorophenyl)acetamide
CID 114293210
3-(3-acetylphenyl)-1-[(3,4-dichlorophenyl)methyl]-1-(3-hydroxypropyl)urea
CID 52821871
3-[3-[2-(2,4-dichlorophenoxy)ethoxy]phenyl]-1-methoxy-1-methylurea
CID 12801927
1-methoxy-1-methyl-3-[3-[3-(2-methylphenyl)propoxy]phenyl]urea
CID 12953602

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea?
The IUPAC name of 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea (CID 54419076) is 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea.
What is the SMILES notation for 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea?
The canonical SMILES for 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea is CON(C)C(=O)Nc1cccc(CCCc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea?
The InChIKey is VZNFGEMRTGYTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O2/c1-22(24-2)18(23)21-15-8-4-7-13(11-15)5-3-6-14-9-10-16(19)17(20)12-14/h4,7-12H,3,5-6H2,1-2H3,(H,21,23).
What are the key properties of 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea?
3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea has a molecular weight of 367.28 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3,4-dichlorophenyl)propyl]phenyl]-1-methoxy-1-methylurea is sourced from PubChem (CID 54419076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).