1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride

C20H32Cl2N2O2 — CID 119662657

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride
SMILESCCC(CC)(C(=O)N1CCC(OCCCN)CC1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H31ClN2O2.ClH/c1-3-20(4-2,16-6-8-17(21)9-7-16)19(24)23-13-10-18(11-14-23)25-15-5-12-22;/h6-9,18H,3-5,10-15,22H2,1-2H3;1H
InChIKeyGMHSPBFJZFMQIS-UHFFFAOYSA-N
MW403.39 g/mol
LogP4.18
Rot. Bonds8

About 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride (PubChem CID 119662657) has the molecular formula C20H32Cl2N2O2 and a molecular weight of 403.39 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride
PubChem CID119662657
Molecular FormulaC20H32Cl2N2O2
Molecular Weight403.39 g/mol
Exact Mass402.18
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride
SMILESCCC(CC)(C(=O)N1CCC(OCCCN)CC1)c1ccc(Cl)cc1.Cl
InChIInChI=1S/C20H31ClN2O2.ClH/c1-3-20(4-2,16-6-8-17(21)9-7-16)19(24)23-13-10-18(11-14-23)25-15-5-12-22;/h6-9,18H,3-5,10-15,22H2,1-2H3;1H
InChIKeyGMHSPBFJZFMQIS-UHFFFAOYSA-N
XLogP4.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-ethyl-1-[4-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119561279
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methyl-2-(4-methylphenyl)propan-1-one;hydrochloride
CID 119662200
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopropan-2-yl]-4-chlorobenzamide;hydrochloride
CID 119664374
2-(4-chlorophenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-ethylbutan-1-one;hydrochloride
CID 119636544
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(4-chlorophenyl)sulfanylpropan-1-one
CID 119662797
[4-(3-aminopropoxy)piperidin-1-yl]-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119661509
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenyl)ethanone;hydrochloride
CID 119661510
[4-(3-aminopropoxy)piperidin-1-yl]-(5-chloro-2-pyridinyl)methanone;dihydrochloride
CID 119663041
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119662031
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 119661915
[4-(3-aminopropoxy)piperidin-1-yl]-(2-bromo-5-chlorophenyl)methanone;hydrochloride
CID 119664069

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride (CID 119662657) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride is CCC(CC)(C(=O)N1CCC(OCCCN)CC1)c1ccc(Cl)cc1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride?
The InChIKey is GMHSPBFJZFMQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31ClN2O2.ClH/c1-3-20(4-2,16-6-8-17(21)9-7-16)19(24)23-13-10-18(11-14-23)25-15-5-12-22;/h6-9,18H,3-5,10-15,22H2,1-2H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride has a molecular weight of 403.39 g/mol, XLogP of 4.18, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(4-chlorophenyl)-2-ethylbutan-1-one;hydrochloride is sourced from PubChem (CID 119662657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).