[3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride

C23H31ClN2OS — CID 119596315

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
SMILESCc1ccc(C)c(SCc2cccc(C(=O)N3CCCC(C(C)N)C3)c2)c1.Cl
InChIInChI=1S/C23H30N2OS.ClH/c1-16-9-10-17(2)22(12-16)27-15-19-6-4-7-20(13-19)23(26)25-11-5-8-21(14-25)18(3)24;/h4,6-7,9-10,12-13,18,21H,5,8,11,14-15,24H2,1-3H3;1H
InChIKeyQYBHBGRKYRRHRV-UHFFFAOYSA-N
MW419.03 g/mol
LogP5.22
Rot. Bonds5

About [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride

[3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride (PubChem CID 119596315) has the molecular formula C23H31ClN2OS and a molecular weight of 419.03 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
PubChem CID119596315
Molecular FormulaC23H31ClN2OS
Molecular Weight419.03 g/mol
Exact Mass418.18
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride
SMILESCc1ccc(C)c(SCc2cccc(C(=O)N3CCCC(C(C)N)C3)c2)c1.Cl
InChIInChI=1S/C23H30N2OS.ClH/c1-16-9-10-17(2)22(12-16)27-15-19-6-4-7-20(13-19)23(26)25-11-5-8-21(14-25)18(3)24;/h4,6-7,9-10,12-13,18,21H,5,8,11,14-15,24H2,1-3H3;1H
InChIKeyQYBHBGRKYRRHRV-UHFFFAOYSA-N
XLogP5.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.03
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-aminopiperidin-1-yl)-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 119381254
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 124686638
1,4-diazepan-1-yl-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone
CID 119418191
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(benzenesulfonylmethyl)phenyl]methanone
CID 124690886
3-[3-(1-aminoethyl)piperidine-1-carbonyl]-N-ethyl-N-methylbenzamide;hydrochloride
CID 119596828
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2,5-dimethylphenyl)ethanone;hydrochloride
CID 86777585
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methylphenyl)propan-1-one;hydrochloride
CID 119592777
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 95357618
1-[3-(1-aminoethyl)piperidin-1-yl]-2-(2-methylphenyl)sulfanylethanone;hydrochloride
CID 119593816
[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119596663
[(3R)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyridin-3-ylmethoxy)phenyl]methanone
CID 124692147

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride (CID 119596315) is [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride is Cc1ccc(C)c(SCc2cccc(C(=O)N3CCCC(C(C)N)C3)c2)c1.Cl.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride?
The InChIKey is QYBHBGRKYRRHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2OS.ClH/c1-16-9-10-17(2)22(12-16)27-15-19-6-4-7-20(13-19)23(26)25-11-5-8-21(14-25)18(3)24;/h4,6-7,9-10,12-13,18,21H,5,8,11,14-15,24H2,1-3H3;1H.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride?
[3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride has a molecular weight of 419.03 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-[3-[(2,5-dimethylphenyl)sulfanylmethyl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 119596315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).