1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one

C18H26N2O3S — CID 119436456

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H26N2O3S/c1-13(19)15-4-2-3-8-20(15)18(21)7-11-24-14-5-6-16-17(12-14)23-10-9-22-16/h5-6,12-13,15H,2-4,7-11,19H2,1H3
InChIKeyGIUKATKKFHCADB-UHFFFAOYSA-N
MW350.48 g/mol
LogP2.67
Rot. Bonds5

About 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one (PubChem CID 119436456) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
PubChem CID119436456
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
SMILESCC(N)C1CCCCN1C(=O)CCSc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H26N2O3S/c1-13(19)15-4-2-3-8-20(15)18(21)7-11-24-14-5-6-16-17(12-14)23-10-9-22-16/h5-6,12-13,15H,2-4,7-11,19H2,1H3
InChIKeyGIUKATKKFHCADB-UHFFFAOYSA-N
XLogP2.67
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one with MolForge

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Related Compounds

1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromophenyl)sulfanylpropan-1-one;hydrochloride
CID 119435485
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)sulfanylethanone
CID 119436747
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119472207
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-1-piperazin-1-ylpropan-1-one
CID 81465641
1-(4-amino-3,3-dimethylpiperidin-1-yl)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one;hydrochloride
CID 120816468
N-[(2S)-1-aminopropan-2-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide;hydrochloride
CID 120505796
N-(2-amino-2-methylpropyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 119628774
1-[2-(1-aminoethyl)piperidin-1-yl]-4-phenoxybutan-1-one
CID 119434457
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-bromo-4-methylphenoxy)propan-1-one
CID 119437251
1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-3-(4-fluorophenyl)sulfanylpropan-1-one
CID 42919880
1-[2-(1-aminoethyl)piperidin-1-yl]-4-(4-chlorophenyl)butane-1,4-dione
CID 119436666

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one (CID 119436456) is 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one is CC(N)C1CCCCN1C(=O)CCSc1ccc2c(c1)OCCO2.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one?
The InChIKey is GIUKATKKFHCADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-13(19)15-4-2-3-8-20(15)18(21)7-11-24-14-5-6-16-17(12-14)23-10-9-22-16/h5-6,12-13,15H,2-4,7-11,19H2,1H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one has a molecular weight of 350.48 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one is sourced from PubChem (CID 119436456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).