1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide

C21H30ClN3O2 — CID 78323370

IUPAC1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide
SMILESCCCCn1cc(C(=O)NCCCN(CC)CC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H30ClN3O2/c1-4-7-13-25-15-18(20(26)17-10-9-16(22)14-19(17)25)21(27)23-11-8-12-24(5-2)6-3/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,23,27)
InChIKeyAXFQQGBFYMGHHQ-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.92
Rot. Bonds10

About 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide

1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide (PubChem CID 78323370) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide
PubChem CID78323370
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide
SMILESCCCCn1cc(C(=O)NCCCN(CC)CC)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H30ClN3O2/c1-4-7-13-25-15-18(20(26)17-10-9-16(22)14-19(17)25)21(27)23-11-8-12-24(5-2)6-3/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,23,27)
InChIKeyAXFQQGBFYMGHHQ-UHFFFAOYSA-N
XLogP3.92
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.92
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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Related Compounds

2,5-dichloro-N-[3-(diethylamino)propyl]benzamide
CID 2165306
7-chloro-N-[2-(diethylamino)propyl]-1-ethyl-4-oxoquinoline-3-carboxamide
CID 141359581
6-chloro-1-ethyl-N-(2-hydroxyethyl)-4-oxoquinoline-3-carboxamide
CID 30132194
5-chloro-N-[3-(diethylamino)propyl]-2-methoxybenzamide
CID 4632919
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
N-benzyl-1-butyl-7-(dimethylamino)-6-fluoro-4-oxoquinoline-3-carboxamide
CID 57343353
methyl 6-chloro-1-[2-(dimethylamino)ethyl]indole-3-carboxylate
CID 68504879
5-chloro-N-[4-(diethylamino)butyl]-1-ethyl-3-methylindole-2-carboxamide
CID 110497733
N-(2-aminopropyl)-1-benzyl-7-chloro-4-oxoquinoline-3-carboxamide
CID 86763176
1-(1-butyl-6-chloroindol-3-yl)ethanol
CID 83945241
2,4-diamino-N-[3-(diethylamino)propyl]benzamide
CID 21398349
N-[2-(diethylamino)ethyl]-6-(dimethylsulfamoyl)-1-ethyl-4-oxoquinoline-3-carboxamide
CID 5308234

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide?
The IUPAC name of 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide (CID 78323370) is 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide?
The canonical SMILES for 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide is CCCCn1cc(C(=O)NCCCN(CC)CC)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide?
The InChIKey is AXFQQGBFYMGHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN3O2/c1-4-7-13-25-15-18(20(26)17-10-9-16(22)14-19(17)25)21(27)23-11-8-12-24(5-2)6-3/h9-10,14-15H,4-8,11-13H2,1-3H3,(H,23,27).
What are the key properties of 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide?
1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide has a molecular weight of 391.94 g/mol, XLogP of 3.92, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-chloro-N-[3-(diethylamino)propyl]-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 78323370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).