N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide

C21H21Cl2N3O2 — CID 89491205

IUPACN-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide
SMILESCNc1c(C(=O)NCCCc2ccc(Cl)c(Cl)c2)c2ccccc2n(C)c1=O
InChIInChI=1S/C21H21Cl2N3O2/c1-24-19-18(14-7-3-4-8-17(14)26(2)21(19)28)20(27)25-11-5-6-13-9-10-15(22)16(23)12-13/h3-4,7-10,12,24H,5-6,11H2,1-2H3,(H,25,27)
InChIKeyYMRRCJZTQXAESO-UHFFFAOYSA-N
MW418.32 g/mol
LogP4.25
Rot. Bonds6

About N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide

N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide (PubChem CID 89491205) has the molecular formula C21H21Cl2N3O2 and a molecular weight of 418.32 g/mol. Its IUPAC name is N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide
PubChem CID89491205
Molecular FormulaC21H21Cl2N3O2
Molecular Weight418.32 g/mol
Exact Mass417.10
IUPAC NameN-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide
SMILESCNc1c(C(=O)NCCCc2ccc(Cl)c(Cl)c2)c2ccccc2n(C)c1=O
InChIInChI=1S/C21H21Cl2N3O2/c1-24-19-18(14-7-3-4-8-17(14)26(2)21(19)28)20(27)25-11-5-6-13-9-10-15(22)16(23)12-13/h3-4,7-10,12,24H,5-6,11H2,1-2H3,(H,25,27)
InChIKeyYMRRCJZTQXAESO-UHFFFAOYSA-N
XLogP4.25
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.32
LogP ≤ 54.25
H-Bond Donors ≤ 52
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 N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide?
The IUPAC name of N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide (CID 89491205) is N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide.
What is the SMILES notation for N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide?
The canonical SMILES for N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide is CNc1c(C(=O)NCCCc2ccc(Cl)c(Cl)c2)c2ccccc2n(C)c1=O.
What is the InChIKey of N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide?
The InChIKey is YMRRCJZTQXAESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O2/c1-24-19-18(14-7-3-4-8-17(14)26(2)21(19)28)20(27)25-11-5-6-13-9-10-15(22)16(23)12-13/h3-4,7-10,12,24H,5-6,11H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide?
N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide has a molecular weight of 418.32 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dichlorophenyl)propyl]-1-methyl-3-(methylamino)-2-oxoquinoline-4-carboxamide is sourced from PubChem (CID 89491205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).