1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one

C23H22Cl2N4O3 — CID 175152010

IUPAC1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one
SMILESCOc1ccc(NC(=O)NN)cc1.O=C1CC(c2ccc(Cl)cc2Cl)Nc2ccccc21
InChIInChI=1S/C15H11Cl2NO.C8H11N3O2/c16-9-5-6-10(12(17)7-9)14-8-15(19)11-3-1-2-4-13(11)18-14;1-13-7-4-2-6(3-5-7)10-8(12)11-9/h1-7,14,18H,8H2;2-5H,9H2,1H3,(H2,10,11,12)
InChIKeyZMZLQMSHJQRIEY-UHFFFAOYSA-N
MW473.36 g/mol
LogP5.42
Rot. Bonds3

About 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one

1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one (PubChem CID 175152010) has the molecular formula C23H22Cl2N4O3 and a molecular weight of 473.36 g/mol. Its IUPAC name is 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one.

Molecular Properties

Compound Name1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one
PubChem CID175152010
Molecular FormulaC23H22Cl2N4O3
Molecular Weight473.36 g/mol
Exact Mass472.11
IUPAC Name1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one
SMILESCOc1ccc(NC(=O)NN)cc1.O=C1CC(c2ccc(Cl)cc2Cl)Nc2ccccc21
InChIInChI=1S/C15H11Cl2NO.C8H11N3O2/c16-9-5-6-10(12(17)7-9)14-8-15(19)11-3-1-2-4-13(11)18-14;1-13-7-4-2-6(3-5-7)10-8(12)11-9/h1-7,14,18H,8H2;2-5H,9H2,1H3,(H2,10,11,12)
InChIKeyZMZLQMSHJQRIEY-UHFFFAOYSA-N
XLogP5.42
TPSA105.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 55.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one?
The IUPAC name of 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one (CID 175152010) is 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one.
What is the SMILES notation for 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one?
The canonical SMILES for 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one is COc1ccc(NC(=O)NN)cc1.O=C1CC(c2ccc(Cl)cc2Cl)Nc2ccccc21.
What is the InChIKey of 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one?
The InChIKey is ZMZLQMSHJQRIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2NO.C8H11N3O2/c16-9-5-6-10(12(17)7-9)14-8-15(19)11-3-1-2-4-13(11)18-14;1-13-7-4-2-6(3-5-7)10-8(12)11-9/h1-7,14,18H,8H2;2-5H,9H2,1H3,(H2,10,11,12).
What are the key properties of 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one?
1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one has a molecular weight of 473.36 g/mol, XLogP of 5.42, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(4-methoxyphenyl)urea;2-(2,4-dichlorophenyl)-2,3-dihydro-1H-quinolin-4-one is sourced from PubChem (CID 175152010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).