1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride

C20H31ClN2O4 — CID 119662784

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCCC(=O)N2CCC(OCCCN)CC2)cc1.Cl
InChIInChI=1S/C20H30N2O4.ClH/c1-25-17-8-6-16(7-9-17)19(23)4-2-5-20(24)22-13-10-18(11-14-22)26-15-3-12-21;/h6-9,18H,2-5,10-15,21H2,1H3;1H
InChIKeyLYGRPXHYLSIOMU-UHFFFAOYSA-N
MW398.93 g/mol
LogP2.83
Rot. Bonds10

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride (PubChem CID 119662784) has the molecular formula C20H31ClN2O4 and a molecular weight of 398.93 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
PubChem CID119662784
Molecular FormulaC20H31ClN2O4
Molecular Weight398.93 g/mol
Exact Mass398.20
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
SMILESCOc1ccc(C(=O)CCCC(=O)N2CCC(OCCCN)CC2)cc1.Cl
InChIInChI=1S/C20H30N2O4.ClH/c1-25-17-8-6-16(7-9-17)19(23)4-2-5-20(24)22-13-10-18(11-14-22)26-15-3-12-21;/h6-9,18H,2-5,10-15,21H2,1H3;1H
InChIKeyLYGRPXHYLSIOMU-UHFFFAOYSA-N
XLogP2.83
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.93
LogP ≤ 52.83
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-(4-amino-3,3-dimethylpiperidin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 120818369
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
1-(4-ethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110298179
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119662804
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 119664515
1-(1,4-diazepan-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119415930
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-methylsulfanylpentan-1-one;hydrochloride
CID 119662263
N-[4-[4-(3-aminopropoxy)piperidin-1-yl]-4-oxobutyl]-4-chlorobenzamide
CID 119663213
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methylsulfanylpropan-1-one;hydrochloride
CID 119664051
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(2-methyl-1,3-thiazol-4-yl)butan-1-one
CID 119662335
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-(3-fluorophenoxy)butan-1-one;hydrochloride
CID 119663996
1-[4-(3-aminopropoxy)piperidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione;hydrochloride
CID 119661499

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride (CID 119662784) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride is COc1ccc(C(=O)CCCC(=O)N2CCC(OCCCN)CC2)cc1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
The InChIKey is LYGRPXHYLSIOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O4.ClH/c1-25-17-8-6-16(7-9-17)19(23)4-2-5-20(24)22-13-10-18(11-14-22)26-15-3-12-21;/h6-9,18H,2-5,10-15,21H2,1H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride has a molecular weight of 398.93 g/mol, XLogP of 2.83, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride is sourced from PubChem (CID 119662784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).