(1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine

C26H34N4O — CID 10180321

IUPAC(1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine
SMILESCOc1ccc2nccc([C@H](N)CN3CCN(CCCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C26H34N4O/c1-31-22-10-11-26-24(19-22)23(12-13-28-26)25(27)20-30-17-15-29(16-18-30)14-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,10-13,19,25H,5-6,9,14-18,20,27H2,1H3/t25-/m1/s1
InChIKeyYVRPSYGTAYSEMX-RUZDIDTESA-N
MW418.59 g/mol
LogP3.88
Rot. Bonds9

About (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine

(1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine (PubChem CID 10180321) has the molecular formula C26H34N4O and a molecular weight of 418.59 g/mol. Its IUPAC name is (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine
PubChem CID10180321
Molecular FormulaC26H34N4O
Molecular Weight418.59 g/mol
Exact Mass418.27
IUPAC Name(1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine
SMILESCOc1ccc2nccc([C@H](N)CN3CCN(CCCCc4ccccc4)CC3)c2c1
InChIInChI=1S/C26H34N4O/c1-31-22-10-11-26-24(19-22)23(12-13-28-26)25(27)20-30-17-15-29(16-18-30)14-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,10-13,19,25H,5-6,9,14-18,20,27H2,1H3/t25-/m1/s1
InChIKeyYVRPSYGTAYSEMX-RUZDIDTESA-N
XLogP3.88
TPSA54.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.59
LogP ≤ 53.88
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

1-(6-methoxyquinolin-4-yl)-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanol
CID 22386516
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidine-3-carboxylic acid
CID 70176701
(1R)-2-(4-hexylpiperazin-1-yl)-1-(6-methoxyquinolin-4-yl)ethanol
CID 20805672
2-[(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-phenylbutyl)piperidin-3-yl]acetic acid
CID 70175268
(3R,4R)-4-[(3S)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(5-pyridin-4-ylpentyl)piperidine-3-carboxylic acid
CID 70173460
3-phenylpropyl (3R,4R)-4-[3-(6-methoxyquinolin-4-yl)propyl]-1-(3-phenylpropyl)piperidine-3-carboxylate
CID 11387473
(3R,4R)-4-[(3R)-3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 21347023
(3R,4R)-4-[3-fluoro-3-(6-methoxyquinolin-4-yl)propyl]-1-(3-pyridin-4-ylpropyl)piperidine-3-carboxylic acid
CID 70174053
3-[4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid
CID 70176457
3-[(3R,4R)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[4-(3-methoxyphenyl)butyl]piperidin-3-yl]propanoic acid
CID 139999674
(3R,4R)-4-[(3R)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-[3-(3-methylphenyl)propyl]piperidine-3-carboxylic acid
CID 21347409
(3R,4R)-4-[(3S)-3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]-1-(4-pyrimidin-2-ylbutyl)piperidine-3-carboxylic acid
CID 70177394

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine?
The IUPAC name of (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine (CID 10180321) is (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine?
The canonical SMILES for (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine is COc1ccc2nccc([C@H](N)CN3CCN(CCCCc4ccccc4)CC3)c2c1.
What is the InChIKey of (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine?
The InChIKey is YVRPSYGTAYSEMX-RUZDIDTESA-N. The full InChI is InChI=1S/C26H34N4O/c1-31-22-10-11-26-24(19-22)23(12-13-28-26)25(27)20-30-17-15-29(16-18-30)14-6-5-9-21-7-3-2-4-8-21/h2-4,7-8,10-13,19,25H,5-6,9,14-18,20,27H2,1H3/t25-/m1/s1.
What are the key properties of (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine?
(1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine has a molecular weight of 418.59 g/mol, XLogP of 3.88, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(6-methoxyquinolin-4-yl)-2-[4-(4-phenylbutyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 10180321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).