1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone

C18H33N3O — CID 119911959

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone
SMILESCC(N)C1CCCCN1CC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C18H33N3O/c1-14(19)16-9-4-5-11-20(16)13-18(22)21-12-6-8-15-7-2-3-10-17(15)21/h14-17H,2-13,19H2,1H3
InChIKeyAGTQUGUEZBGDIO-UHFFFAOYSA-N
MW307.48 g/mol
LogP2.37
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone (PubChem CID 119911959) has the molecular formula C18H33N3O and a molecular weight of 307.48 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone
PubChem CID119911959
Molecular FormulaC18H33N3O
Molecular Weight307.48 g/mol
Exact Mass307.26
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone
SMILESCC(N)C1CCCCN1CC(=O)N1CCCC2CCCCC21
InChIInChI=1S/C18H33N3O/c1-14(19)16-9-4-5-11-20(16)13-18(22)21-12-6-8-15-7-2-3-10-17(15)21/h14-17H,2-13,19H2,1H3
InChIKeyAGTQUGUEZBGDIO-UHFFFAOYSA-N
XLogP2.37
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone (CID 119911959) is 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone is CC(N)C1CCCCN1CC(=O)N1CCCC2CCCCC21.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone?
The InChIKey is AGTQUGUEZBGDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O/c1-14(19)16-9-4-5-11-20(16)13-18(22)21-12-6-8-15-7-2-3-10-17(15)21/h14-17H,2-13,19H2,1H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone has a molecular weight of 307.48 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 119911959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).