1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone

C23H31N3O2 — CID 133127141

IUPAC1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
SMILESCN(CC(=O)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1)C1CCNCC1
InChIInChI=1S/C23H31N3O2/c1-25(20-8-11-24-12-9-20)16-23(28)26-13-10-21(22(27)15-26)19-7-6-17-4-2-3-5-18(17)14-19/h2-7,14,20-22,24,27H,8-13,15-16H2,1H3/t21-,22+/m1/s1
InChIKeyPLGITQCACIIDSF-YADHBBJMSA-N
MW381.52 g/mol
LogP2.20
Rot. Bonds4

About 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone

1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone (PubChem CID 133127141) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone.

Molecular Properties

Compound Name1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
PubChem CID133127141
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone
SMILESCN(CC(=O)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1)C1CCNCC1
InChIInChI=1S/C23H31N3O2/c1-25(20-8-11-24-12-9-20)16-23(28)26-13-10-21(22(27)15-26)19-7-6-17-4-2-3-5-18(17)14-19/h2-7,14,20-22,24,27H,8-13,15-16H2,1H3/t21-,22+/m1/s1
InChIKeyPLGITQCACIIDSF-YADHBBJMSA-N
XLogP2.20
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone?
The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone (CID 133127141) is 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone.
What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone?
The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone is CN(CC(=O)N1CC[C@H](c2ccc3ccccc3c2)[C@@H](O)C1)C1CCNCC1.
What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone?
The InChIKey is PLGITQCACIIDSF-YADHBBJMSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-25(20-8-11-24-12-9-20)16-23(28)26-13-10-21(22(27)15-26)19-7-6-17-4-2-3-5-18(17)14-19/h2-7,14,20-22,24,27H,8-13,15-16H2,1H3/t21-,22+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone?
1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone has a molecular weight of 381.52 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-hydroxy-4-naphthalen-2-ylpiperidin-1-yl]-2-[methyl(piperidin-4-yl)amino]ethanone is sourced from PubChem (CID 133127141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).