[3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride

C17H34ClN3O3S — CID 119594012

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCCC(C(C)N)C2)CC1.Cl
InChIInChI=1S/C17H33N3O3S.ClH/c1-3-4-12-24(22,23)20-10-7-15(8-11-20)17(21)19-9-5-6-16(13-19)14(2)18;/h14-16H,3-13,18H2,1-2H3;1H
InChIKeyAILVOCQRTNTQCS-UHFFFAOYSA-N
MW396.00 g/mol
LogP1.84
Rot. Bonds6

About [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride (PubChem CID 119594012) has the molecular formula C17H34ClN3O3S and a molecular weight of 396.00 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride
PubChem CID119594012
Molecular FormulaC17H34ClN3O3S
Molecular Weight396.00 g/mol
Exact Mass395.20
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2CCCC(C(C)N)C2)CC1.Cl
InChIInChI=1S/C17H33N3O3S.ClH/c1-3-4-12-24(22,23)20-10-7-15(8-11-20)17(21)19-9-5-6-16(13-19)14(2)18;/h14-16H,3-13,18H2,1-2H3;1H
InChIKeyAILVOCQRTNTQCS-UHFFFAOYSA-N
XLogP1.84
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.00
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1-aminoethyl)piperidin-1-yl]-cycloheptylmethanone;hydrochloride
CID 119595993
[3-(1-aminoethyl)piperidin-1-yl]-cyclohexylmethanone;hydrochloride
CID 119260950
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 112630526
[3-(1-aminoethyl)pyrrolidin-1-yl]-(4-butylcyclohexyl)methanone
CID 115969502
[3-(1-aminoethyl)pyrrolidin-1-yl]-cyclooctylmethanone
CID 112630786
(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952490
1-butylsulfonylpiperidine-4-carbothioamide
CID 39364305
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 119595149
[2-[3-(1-aminoethyl)piperidine-1-carbonyl]cyclohexyl]-pyrrolidin-1-ylmethanone
CID 119594689
1-[4-(1-propylsulfonylpiperidine-4-carbonyl)piperazin-1-yl]ethanone
CID 113003864
[3-(1-aminoethyl)piperidin-1-yl]-[1-(naphthalene-1-carbonyl)piperidin-4-yl]methanone;hydrochloride
CID 119593361
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[(2R)-1-methylsulfonylpiperidin-2-yl]methanone
CID 125146980

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride (CID 119594012) is [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride is CCCCS(=O)(=O)N1CCC(C(=O)N2CCCC(C(C)N)C2)CC1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride?
The InChIKey is AILVOCQRTNTQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3S.ClH/c1-3-4-12-24(22,23)20-10-7-15(8-11-20)17(21)19-9-5-6-16(13-19)14(2)18;/h14-16H,3-13,18H2,1-2H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride has a molecular weight of 396.00 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(1-butylsulfonylpiperidin-4-yl)methanone;hydrochloride is sourced from PubChem (CID 119594012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).