1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride

C24H33ClN2O3 — CID 119661818

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride
SMILESCc1ccccc1COc1cccc(CC(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C24H32N2O3.ClH/c1-19-6-2-3-8-21(19)18-29-23-9-4-7-20(16-23)17-24(27)26-13-10-22(11-14-26)28-15-5-12-25;/h2-4,6-9,16,22H,5,10-15,17-18,25H2,1H3;1H
InChIKeyOMAJAQAIBROCKT-UHFFFAOYSA-N
MW432.99 g/mol
LogP3.89
Rot. Bonds9

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride (PubChem CID 119661818) has the molecular formula C24H33ClN2O3 and a molecular weight of 432.99 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride
PubChem CID119661818
Molecular FormulaC24H33ClN2O3
Molecular Weight432.99 g/mol
Exact Mass432.22
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride
SMILESCc1ccccc1COc1cccc(CC(=O)N2CCC(OCCCN)CC2)c1.Cl
InChIInChI=1S/C24H32N2O3.ClH/c1-19-6-2-3-8-21(19)18-29-23-9-4-7-20(16-23)17-24(27)26-13-10-22(11-14-26)28-15-5-12-25;/h2-4,6-9,16,22H,5,10-15,17-18,25H2,1H3;1H
InChIKeyOMAJAQAIBROCKT-UHFFFAOYSA-N
XLogP3.89
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.99
LogP ≤ 53.89
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

1-[4-(methylamino)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride
CID 119560104
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 79737478
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone;hydrochloride
CID 86813278
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-fluorophenyl)ethanone
CID 79736194
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-chlorophenyl)ethanone
CID 79736993
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(3-methylphenoxy)ethanone
CID 119663615
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone
CID 119635291
2-[3-[(2-methylphenyl)methoxy]phenyl]-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119576623
[4-(3-aminopropoxy)piperidin-1-yl]-[3-[(3-methylphenyl)methoxy]phenyl]methanone
CID 119664072
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(6-methyl-3-pyridinyl)ethanone
CID 119663814
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride
CID 119663996

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride (CID 119661818) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride is Cc1ccccc1COc1cccc(CC(=O)N2CCC(OCCCN)CC2)c1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride?
The InChIKey is OMAJAQAIBROCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3.ClH/c1-19-6-2-3-8-21(19)18-29-23-9-4-7-20(16-23)17-24(27)26-13-10-22(11-14-26)28-15-5-12-25;/h2-4,6-9,16,22H,5,10-15,17-18,25H2,1H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride has a molecular weight of 432.99 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[3-[(2-methylphenyl)methoxy]phenyl]ethanone;hydrochloride is sourced from PubChem (CID 119661818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).