1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone

C15H31N3OS — CID 119594069

IUPAC1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
SMILESCCN(CC)CCSCC(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C15H31N3OS/c1-4-17(5-2)9-10-20-12-15(19)18-8-6-7-14(11-18)13(3)16/h13-14H,4-12,16H2,1-3H3
InChIKeyBDWLKYIRECAOGJ-UHFFFAOYSA-N
MW301.50 g/mol
LogP1.65
Rot. Bonds8

About 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone

1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone (PubChem CID 119594069) has the molecular formula C15H31N3OS and a molecular weight of 301.50 g/mol. Its IUPAC name is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
PubChem CID119594069
Molecular FormulaC15H31N3OS
Molecular Weight301.50 g/mol
Exact Mass301.22
IUPAC Name1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
SMILESCCN(CC)CCSCC(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C15H31N3OS/c1-4-17(5-2)9-10-20-12-15(19)18-8-6-7-14(11-18)13(3)16/h13-14H,4-12,16H2,1-3H3
InChIKeyBDWLKYIRECAOGJ-UHFFFAOYSA-N
XLogP1.65
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 51.65
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-[3-(1-aminoethyl)piperidin-1-yl]-3,4-dimethylpentan-1-one
CID 119596793
1-[3-(1-aminoethyl)piperidin-1-yl]-3-butylsulfanylpropan-1-one;hydrochloride
CID 119596848
1-[3-(1-aminoethyl)piperidin-1-yl]-2-ethylsulfonylethanone
CID 119595149
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 119592997
1-[4-(aminomethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone;dihydrochloride
CID 119423246
N-[2-[3-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]butanamide
CID 119595563
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119592618
1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-tert-butylsulfanylethanone
CID 112630515
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone
CID 119622854
ethane;1-(3-propan-2-ylpiperidin-1-yl)propan-1-one
CID 144584534
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-(cyclopropylmethoxy)ethanone
CID 124889456

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone?
The IUPAC name of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone (CID 119594069) is 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone.
What is the SMILES notation for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone?
The canonical SMILES for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone is CCN(CC)CCSCC(=O)N1CCCC(C(C)N)C1.
What is the InChIKey of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone?
The InChIKey is BDWLKYIRECAOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3OS/c1-4-17(5-2)9-10-20-12-15(19)18-8-6-7-14(11-18)13(3)16/h13-14H,4-12,16H2,1-3H3.
What are the key properties of 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone?
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone has a molecular weight of 301.50 g/mol, XLogP of 1.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-aminoethyl)piperidin-1-yl]-2-[2-(diethylamino)ethylsulfanyl]ethanone is sourced from PubChem (CID 119594069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).