1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one

C23H44N2O2 — CID 156718641

IUPAC1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one
SMILESCCC(=O)N1CCC[C@H](CC)C1.CCC(C)C(=O)N1CCC[C@@H](C(C)C)C1
InChIInChI=1S/C13H25NO.C10H19NO/c1-5-11(4)13(15)14-8-6-7-12(9-14)10(2)3;1-3-9-6-5-7-11(8-9)10(12)4-2/h10-12H,5-9H2,1-4H3;9H,3-8H2,1-2H3/t11?,12-;9-/m10/s1
InChIKeyDDKRCFKAOGCZJA-HGYVTVHPSA-N
MW380.62 g/mol
LogP4.97
Rot. Bonds5

About 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one

1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one (PubChem CID 156718641) has the molecular formula C23H44N2O2 and a molecular weight of 380.62 g/mol. Its IUPAC name is 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one
PubChem CID156718641
Molecular FormulaC23H44N2O2
Molecular Weight380.62 g/mol
Exact Mass380.34
IUPAC Name1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one
SMILESCCC(=O)N1CCC[C@H](CC)C1.CCC(C)C(=O)N1CCC[C@@H](C(C)C)C1
InChIInChI=1S/C13H25NO.C10H19NO/c1-5-11(4)13(15)14-8-6-7-12(9-14)10(2)3;1-3-9-6-5-7-11(8-9)10(12)4-2/h10-12H,5-9H2,1-4H3;9H,3-8H2,1-2H3/t11?,12-;9-/m10/s1
InChIKeyDDKRCFKAOGCZJA-HGYVTVHPSA-N
XLogP4.97
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.62
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethane;1-(3-propan-2-ylpiperidin-1-yl)propan-1-one
CID 144584534
1-[3-(1-aminoethyl)piperidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 119592618
1-(3-ethylpyrrolidin-1-yl)propan-1-one
CID 90392056
1-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]propan-1-one
CID 63241729
(3S)-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 81120837
2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one
CID 156676279
cyclopropyl-[(3R)-3-ethylpiperidin-1-yl]methanone
CID 176933785
2-(3-ethylpiperidine-1-carbonyl)-3-methylbutanenitrile
CID 55207933
1-[3-[2-(1-acetylpiperidin-3-yl)ethyl]piperidin-1-yl]propan-1-one
CID 91567205
1-[(3R)-3-ethylpiperidin-1-yl]-2-methoxyethanone
CID 155354237
3-methoxy-1-[(3S)-3-propan-2-ylpiperidin-1-yl]propan-1-one
CID 58395437
1-(3-aminoazetidin-1-yl)-2-methylbutan-1-one
CID 63754919

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one?
The IUPAC name of 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one (CID 156718641) is 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one is CCC(=O)N1CCC[C@H](CC)C1.CCC(C)C(=O)N1CCC[C@@H](C(C)C)C1.
What is the InChIKey of 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one?
The InChIKey is DDKRCFKAOGCZJA-HGYVTVHPSA-N. The full InChI is InChI=1S/C13H25NO.C10H19NO/c1-5-11(4)13(15)14-8-6-7-12(9-14)10(2)3;1-3-9-6-5-7-11(8-9)10(12)4-2/h10-12H,5-9H2,1-4H3;9H,3-8H2,1-2H3/t11?,12-;9-/m10/s1.
What are the key properties of 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one?
1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one has a molecular weight of 380.62 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-ethylpiperidin-1-yl]propan-1-one;2-methyl-1-[(3S)-3-propan-2-ylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 156718641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).