1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one

C17H26N2O3S — CID 119423604

IUPAC1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SCCC(=O)N2CCC(CN)CC2)cc1OC
InChIInChI=1S/C17H26N2O3S/c1-21-15-4-3-14(11-16(15)22-2)23-10-7-17(20)19-8-5-13(12-18)6-9-19/h3-4,11,13H,5-10,12,18H2,1-2H3
InChIKeyLUWHZJCBJLZQKL-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.38
Rot. Bonds7

About 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one

1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one (PubChem CID 119423604) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
PubChem CID119423604
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SCCC(=O)N2CCC(CN)CC2)cc1OC
InChIInChI=1S/C17H26N2O3S/c1-21-15-4-3-14(11-16(15)22-2)23-10-7-17(20)19-8-5-13(12-18)6-9-19/h3-4,11,13H,5-10,12,18H2,1-2H3
InChIKeyLUWHZJCBJLZQKL-UHFFFAOYSA-N
XLogP2.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119483336
3-(3,4-dimethoxyphenyl)sulfanyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119650803
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
N-(2-amino-1-cyclopropylethyl)-3-(3,4-dimethoxyphenyl)sulfanylpropanamide;hydrochloride
CID 119615872
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
2-(3,4-dimethoxyphenyl)-1-[4-[3-(4-methylphenyl)sulfanylpropyl]piperidin-1-yl]ethanone
CID 143519645
4-(4-acetyl-2-methoxyphenoxy)-1-[3-(aminomethyl)pyrrolidin-1-yl]butan-1-one
CID 119485550
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
2-(3,4-dimethoxyphenyl)sulfanyl-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 92646215
N-[2-(cycloheptylamino)ethyl]-3-(3,4-dimethoxyphenyl)sulfanylpropanamide
CID 119620592
methyl 1-(3-phenylsulfanylpropanoyl)piperidine-4-carboxylate
CID 19061809
N-[1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 55484464

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one (CID 119423604) is 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one is COc1ccc(SCCC(=O)N2CCC(CN)CC2)cc1OC.
What is the InChIKey of 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one?
The InChIKey is LUWHZJCBJLZQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-21-15-4-3-14(11-16(15)22-2)23-10-7-17(20)19-8-5-13(12-18)6-9-19/h3-4,11,13H,5-10,12,18H2,1-2H3.
What are the key properties of 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one?
1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one has a molecular weight of 338.47 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)piperidin-1-yl]-3-(3,4-dimethoxyphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 119423604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).