1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile

C20H19N3O — CID 23332845

IUPAC1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile
SMILESCNCCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C20H19N3O/c1-22-12-7-13-23-18-11-6-5-10-16(18)19(17(14-21)20(23)24)15-8-3-2-4-9-15/h2-6,8-11,22H,7,12-13H2,1H3
InChIKeyAJYCVJFUVGNVAT-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.15
Rot. Bonds5

About 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile

1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile (PubChem CID 23332845) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile.

Molecular Properties

Compound Name1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile
PubChem CID23332845
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile
SMILESCNCCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21
InChIInChI=1S/C20H19N3O/c1-22-12-7-13-23-18-11-6-5-10-16(18)19(17(14-21)20(23)24)15-8-3-2-4-9-15/h2-6,8-11,22H,7,12-13H2,1H3
InChIKeyAJYCVJFUVGNVAT-UHFFFAOYSA-N
XLogP3.15
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile?
The IUPAC name of 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile (CID 23332845) is 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile.
What is the SMILES notation for 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile?
The canonical SMILES for 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile is CNCCCn1c(=O)c(C#N)c(-c2ccccc2)c2ccccc21.
What is the InChIKey of 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile?
The InChIKey is AJYCVJFUVGNVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O/c1-22-12-7-13-23-18-11-6-5-10-16(18)19(17(14-21)20(23)24)15-8-3-2-4-9-15/h2-6,8-11,22H,7,12-13H2,1H3.
What are the key properties of 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile?
1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(methylamino)propyl]-2-oxo-4-phenylquinoline-3-carbonitrile is sourced from PubChem (CID 23332845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).