1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride

C20H33ClN2O2S — CID 119663139

IUPAC1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride
SMILESCC(C)C(SCc1ccccc1)C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C20H32N2O2S.ClH/c1-16(2)19(25-15-17-7-4-3-5-8-17)20(23)22-12-9-18(10-13-22)24-14-6-11-21;/h3-5,7-8,16,18-19H,6,9-15,21H2,1-2H3;1H
InChIKeyATMVAMAZHSJOJW-UHFFFAOYSA-N
MW401.02 g/mol
LogP3.72
Rot. Bonds9

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

1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride (PubChem CID 119663139) has the molecular formula C20H33ClN2O2S and a molecular weight of 401.02 g/mol. Its IUPAC name is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride
PubChem CID119663139
Molecular FormulaC20H33ClN2O2S
Molecular Weight401.02 g/mol
Exact Mass400.20
IUPAC Name1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride
SMILESCC(C)C(SCc1ccccc1)C(=O)N1CCC(OCCCN)CC1.Cl
InChIInChI=1S/C20H32N2O2S.ClH/c1-16(2)19(25-15-17-7-4-3-5-8-17)20(23)22-12-9-18(10-13-22)24-14-6-11-21;/h3-5,7-8,16,18-19H,6,9-15,21H2,1-2H3;1H
InChIKeyATMVAMAZHSJOJW-UHFFFAOYSA-N
XLogP3.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.02
LogP ≤ 53.72
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-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-benzylurea;hydrochloride
CID 119663275
1-[4-(3-aminopropoxy)piperidin-1-yl]-2,2-diphenylethanone
CID 119663605
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-1-oxopentan-2-yl]-2-phenylacetamide
CID 119662177
(2S)-2-amino-1-[4-(2-phenylethoxy)piperidin-1-yl]propan-1-one
CID 119299189
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-[ethyl(methyl)amino]-2-phenylethanone
CID 119663844
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-2-(5-phenyltetrazol-2-yl)butan-1-one;hydrochloride
CID 119661883
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119661482
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 119662698
(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974649
(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974651
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(2,5-dichlorophenyl)sulfanylpropan-1-one;hydrochloride
CID 119663326
N-[1-[4-(3-aminopropoxy)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
CID 119662392

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride?
The IUPAC name of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride (CID 119663139) is 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride is CC(C)C(SCc1ccccc1)C(=O)N1CCC(OCCCN)CC1.Cl.
What is the InChIKey of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride?
The InChIKey is ATMVAMAZHSJOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2S.ClH/c1-16(2)19(25-15-17-7-4-3-5-8-17)20(23)22-12-9-18(10-13-22)24-14-6-11-21;/h3-5,7-8,16,18-19H,6,9-15,21H2,1-2H3;1H.
What are the key properties of 1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride?
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-benzylsulfanyl-3-methylbutan-1-one;hydrochloride has a molecular weight of 401.02 g/mol, XLogP of 3.72, 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-benzylsulfanyl-3-methylbutan-1-one;hydrochloride is sourced from PubChem (CID 119663139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).