1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea

C25H23ClN4O2 — CID 71208233

IUPAC1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C25H23ClN4O2/c1-29(2)20-11-9-19(10-12-20)28-25(32)27-15-17-16-30(21-6-4-3-5-7-21)23-14-18(26)8-13-22(23)24(17)31/h3-14,16H,15H2,1-2H3,(H2,27,28,32)
InChIKeyBRNDPDGDIODAJI-UHFFFAOYSA-N
MW446.94 g/mol
LogP5.03
Rot. Bonds5

About 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea

1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea (PubChem CID 71208233) has the molecular formula C25H23ClN4O2 and a molecular weight of 446.94 g/mol. Its IUPAC name is 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea.

Molecular Properties

Compound Name1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea
PubChem CID71208233
Molecular FormulaC25H23ClN4O2
Molecular Weight446.94 g/mol
Exact Mass446.15
IUPAC Name1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea
SMILESCN(C)c1ccc(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C25H23ClN4O2/c1-29(2)20-11-9-19(10-12-20)28-25(32)27-15-17-16-30(21-6-4-3-5-7-21)23-14-18(26)8-13-22(23)24(17)31/h3-14,16H,15H2,1-2H3,(H2,27,28,32)
InChIKeyBRNDPDGDIODAJI-UHFFFAOYSA-N
XLogP5.03
TPSA66.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.94
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea?
The IUPAC name of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea (CID 71208233) is 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea.
What is the SMILES notation for 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea?
The canonical SMILES for 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea is CN(C)c1ccc(NC(=O)NCc2cn(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea?
The InChIKey is BRNDPDGDIODAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O2/c1-29(2)20-11-9-19(10-12-20)28-25(32)27-15-17-16-30(21-6-4-3-5-7-21)23-14-18(26)8-13-22(23)24(17)31/h3-14,16H,15H2,1-2H3,(H2,27,28,32).
What are the key properties of 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea?
1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea has a molecular weight of 446.94 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-3-[4-(dimethylamino)phenyl]urea is sourced from PubChem (CID 71208233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).