(2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone

C24H52BaN4O2 — CID 158973015

IUPAC(2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone
SMILESCC(=O)C1CCNCC1.CCC1CCN(C[C@H](N)CO)CC1.CCC1CCNCC1.[Ba+2].[H-].[H-]
InChIInChI=1S/C10H22N2O.C7H13NO.C7H15N.Ba.2H/c1-2-9-3-5-12(6-4-9)7-10(11)8-13;1-6(9)7-2-4-8-5-3-7;1-2-7-3-5-8-6-4-7;;;/h9-10,13H,2-8,11H2,1H3;7-8H,2-5H2,1H3;7-8H,2-6H2,1H3;;;/q;;;+2;2*-1/t10-;;;;;/m0...../s1
InChIKeyXPTVCZOJNNAKKE-SBNSJFICSA-N
MW566.03 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone

(2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone (PubChem CID 158973015) has the molecular formula C24H52BaN4O2 and a molecular weight of 566.03 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone
PubChem CID158973015
Molecular FormulaC24H52BaN4O2
Molecular Weight566.03 g/mol
Exact Mass566.31
IUPAC Name(2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone
SMILESCC(=O)C1CCNCC1.CCC1CCN(C[C@H](N)CO)CC1.CCC1CCNCC1.[Ba+2].[H-].[H-]
InChIInChI=1S/C10H22N2O.C7H13NO.C7H15N.Ba.2H/c1-2-9-3-5-12(6-4-9)7-10(11)8-13;1-6(9)7-2-4-8-5-3-7;1-2-7-3-5-8-6-4-7;;;/h9-10,13H,2-8,11H2,1H3;7-8H,2-5H2,1H3;7-8H,2-6H2,1H3;;;/q;;;+2;2*-1/t10-;;;;;/m0...../s1
InChIKeyXPTVCZOJNNAKKE-SBNSJFICSA-N
XLogP2.24
TPSA90.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.03
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

3-amino-4-(4-ethylazepan-1-yl)butan-1-ol
CID 64898347
1-piperidin-4-ylethanone
CID 2723764
3-(4-ethylpiperidin-1-yl)-2-methylpropan-1-ol
CID 115872854
1-[4-[(dipropylamino)methyl]piperidin-1-yl]ethanone;ethane;1-[1-(piperidin-4-ylmethyl)piperidin-4-yl]ethanone
CID 165137971
[1-[(2S)-2-aminopropyl]piperidin-4-yl]methanol
CID 22689432
1-(4-ethylcyclohexyl)-2-piperidin-4-ylethanone
CID 116559958
2-amino-3-(4-butan-2-ylpiperazin-1-yl)propan-1-ol
CID 64786472
1-cyclopropyl-2-(4-ethylpiperidin-1-yl)ethanone
CID 63913438
(4-ethylcyclohexyl)-piperazin-1-ylmethanone
CID 118883051
3-methyl-1-[4-(2-piperidin-4-ylethyl)piperidin-1-yl]butan-2-one
CID 172604820
1-[4-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]piperidin-1-yl]ethanone
CID 172604358
2-(4-ethylpiperidin-1-yl)acetamide
CID 23381133

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone?
The IUPAC name of (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone (CID 158973015) is (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone.
What is the SMILES notation for (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone?
The canonical SMILES for (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone is CC(=O)C1CCNCC1.CCC1CCN(C[C@H](N)CO)CC1.CCC1CCNCC1.[Ba+2].[H-].[H-].
What is the InChIKey of (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone?
The InChIKey is XPTVCZOJNNAKKE-SBNSJFICSA-N. The full InChI is InChI=1S/C10H22N2O.C7H13NO.C7H15N.Ba.2H/c1-2-9-3-5-12(6-4-9)7-10(11)8-13;1-6(9)7-2-4-8-5-3-7;1-2-7-3-5-8-6-4-7;;;/h9-10,13H,2-8,11H2,1H3;7-8H,2-5H2,1H3;7-8H,2-6H2,1H3;;;/q;;;+2;2*-1/t10-;;;;;/m0...../s1.
What are the key properties of (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone?
(2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone has a molecular weight of 566.03 g/mol, XLogP of 2.24, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-ethylpiperidin-1-yl)propan-1-ol;barium(2+);4-ethylpiperidine;hydride;1-piperidin-4-ylethanone is sourced from PubChem (CID 158973015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).