2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide

C28H37N5O — CID 46091039

IUPAC2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C28H37N5O/c1-3-31(4-2)16-10-15-29-28(34)25-21-27(30-26-14-9-8-13-24(25)26)33-19-17-32(18-20-33)22-23-11-6-5-7-12-23/h5-9,11-14,21H,3-4,10,15-20,22H2,1-2H3,(H,29,34)
InChIKeyHCDXLUZVABGZAB-UHFFFAOYSA-N
MW459.64 g/mol
LogP4.02
Rot. Bonds10

About 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide

2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide (PubChem CID 46091039) has the molecular formula C28H37N5O and a molecular weight of 459.64 g/mol. Its IUPAC name is 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide
PubChem CID46091039
Molecular FormulaC28H37N5O
Molecular Weight459.64 g/mol
Exact Mass459.30
IUPAC Name2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide
SMILESCCN(CC)CCCNC(=O)c1cc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12
InChIInChI=1S/C28H37N5O/c1-3-31(4-2)16-10-15-29-28(34)25-21-27(30-26-14-9-8-13-24(25)26)33-19-17-32(18-20-33)22-23-11-6-5-7-12-23/h5-9,11-14,21H,3-4,10,15-20,22H2,1-2H3,(H,29,34)
InChIKeyHCDXLUZVABGZAB-UHFFFAOYSA-N
XLogP4.02
TPSA51.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.64
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(diethylamino)ethyl]quinoline-4-carboxamide
CID 13255244
N-propyl-2-(4-pyridin-2-ylpiperazin-1-yl)quinoline-4-carboxamide
CID 117089242
N-[5-(diethylamino)pentan-2-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]quinoline-4-carboxamide
CID 46091077
2-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(3-propoxypropyl)quinoline-4-carboxamide
CID 46090934
N-[2-(diethylamino)ethyl]-2-phenylquinoline-4-carboxamide
CID 2322323
6-(4-benzylpiperazin-1-yl)-N-[3-(dimethylamino)propyl]pyridine-3-carboxamide
CID 109154403
N-(3-methylsulfanylpropyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline-4-carboxamide
CID 46090884
N-cyclopropyl-2-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]quinoline-4-carboxamide
CID 133486230
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-phenylbutyl)quinoline-4-carboxamide
CID 46091074
N-butyl-2-chloroquinoline-4-carboxamide
CID 14813194
N-[(4-methylphenyl)methyl]-2-(4-oxopiperidin-1-yl)quinoline-4-carboxamide
CID 156633574
N-[3-(diethylamino)propyl]-2-methyl-8-phenylquinoline-4-carboxamide
CID 46334607

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide?
The IUPAC name of 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide (CID 46091039) is 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide is CCN(CC)CCCNC(=O)c1cc(N2CCN(Cc3ccccc3)CC2)nc2ccccc12.
What is the InChIKey of 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide?
The InChIKey is HCDXLUZVABGZAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O/c1-3-31(4-2)16-10-15-29-28(34)25-21-27(30-26-14-9-8-13-24(25)26)33-19-17-32(18-20-33)22-23-11-6-5-7-12-23/h5-9,11-14,21H,3-4,10,15-20,22H2,1-2H3,(H,29,34).
What are the key properties of 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide?
2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide has a molecular weight of 459.64 g/mol, XLogP of 4.02, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzylpiperazin-1-yl)-N-[3-(diethylamino)propyl]quinoline-4-carboxamide is sourced from PubChem (CID 46091039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).