1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone

C23H35N3O2 — CID 92633659

IUPAC1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
SMILESCN(C)C[C@@H]1CCCN(C(=O)CC2CCN(C(=O)Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H35N3O2/c1-24(2)17-21-9-6-12-26(18-21)23(28)16-20-10-13-25(14-11-20)22(27)15-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-18H2,1-2H3/t21-/m0/s1
InChIKeyHIBIINCWHHBWIG-NRFANRHFSA-N
MW385.55 g/mol
LogP2.66
Rot. Bonds6

About 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone

1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone (PubChem CID 92633659) has the molecular formula C23H35N3O2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
PubChem CID92633659
Molecular FormulaC23H35N3O2
Molecular Weight385.55 g/mol
Exact Mass385.27
IUPAC Name1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
SMILESCN(C)C[C@@H]1CCCN(C(=O)CC2CCN(C(=O)Cc3ccccc3)CC2)C1
InChIInChI=1S/C23H35N3O2/c1-24(2)17-21-9-6-12-26(18-21)23(28)16-20-10-13-25(14-11-20)22(27)15-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-18H2,1-2H3/t21-/m0/s1
InChIKeyHIBIINCWHHBWIG-NRFANRHFSA-N
XLogP2.66
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.55
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 110246207
2-(2-chlorophenyl)-1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]ethanone
CID 94796002
1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylethanone
CID 3296338
1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylethanone
CID 90504984
2-[1-(2-phenylacetyl)piperidin-4-yl]acetic acid
CID 28997512
1-[3-(aminomethyl)piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119465087
1-(3-aminopiperidin-1-yl)-2-phenylethanone;hydrochloride
CID 112756506
1-[(3S)-3-methylpiperidin-1-yl]-2-phenylethanone
CID 668860
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
1-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-2-phenylethanone
CID 174895598
1-[3-(methylaminomethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 55168474
1-(2-azaspiro[4.5]decan-2-yl)-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone
CID 92633604

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone (CID 92633659) is 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone is CN(C)C[C@@H]1CCCN(C(=O)CC2CCN(C(=O)Cc3ccccc3)CC2)C1.
What is the InChIKey of 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone?
The InChIKey is HIBIINCWHHBWIG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H35N3O2/c1-24(2)17-21-9-6-12-26(18-21)23(28)16-20-10-13-25(14-11-20)22(27)15-19-7-4-3-5-8-19/h3-5,7-8,20-21H,6,9-18H2,1-2H3/t21-/m0/s1.
What are the key properties of 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone?
1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone has a molecular weight of 385.55 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-2-[1-(2-phenylacetyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 92633659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).