1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone

C20H28N4O — CID 97097630

IUPAC1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CN(C(C)=O)CC[C@@H]1NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H28N4O/c1-3-19-15-23(16(2)25)10-9-20(19)21-11-18-12-22-24(14-18)13-17-7-5-4-6-8-17/h4-8,12,14,19-21H,3,9-11,13,15H2,1-2H3/t19-,20-/m0/s1
InChIKeyUIMQDQYOUFPPSL-PMACEKPBSA-N
MW340.47 g/mol
LogP2.67
Rot. Bonds6

About 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone

1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone (PubChem CID 97097630) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone
PubChem CID97097630
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone
SMILESCC[C@H]1CN(C(C)=O)CC[C@@H]1NCc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C20H28N4O/c1-3-19-15-23(16(2)25)10-9-20(19)21-11-18-12-22-24(14-18)13-17-7-5-4-6-8-17/h4-8,12,14,19-21H,3,9-11,13,15H2,1-2H3/t19-,20-/m0/s1
InChIKeyUIMQDQYOUFPPSL-PMACEKPBSA-N
XLogP2.67
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4R)-3-ethyl-4-[(4-ethylphenyl)methylamino]piperidin-1-yl]ethanone
CID 96996485
1-[(4R,5S)-4-(benzylamino)-5-methylazepan-1-yl]ethanone
CID 131729150
1-[(3S,4S)-4-[(5-chlorofuran-2-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone
CID 97097440
cyclopropyl-[(3R,4R)-3-ethyl-4-[(2-fluorophenyl)methylamino]piperidin-1-yl]methanone
CID 97097565
N-benzyl-3-ethyl-4-(methylamino)piperidine-1-carboxamide
CID 107652895
ethyl 1-[N-[(1-benzylpyrazol-4-yl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157847
cyclopropyl-[(3S,4S)-3-ethyl-4-(pyridin-4-ylmethylamino)piperidin-1-yl]methanone
CID 97097572
1-[(3R,4S)-4-[(5-bromothiophen-2-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone
CID 97097451
2-amino-N-[(1-benzylpyrazol-4-yl)methyl]pentanamide
CID 119291880
1-[(3R,4S)-3-ethyl-4-[(5-methylfuran-2-yl)methylamino]piperidin-1-yl]ethanone
CID 97097423
1-[(3R,4S)-3-ethyl-4-(1,3-thiazol-4-ylmethylamino)piperidin-1-yl]ethanone
CID 97097657
(3R,4R)-3-ethyl-N-[(1-ethylpyrazol-4-yl)methyl]-1-propan-2-ylsulfonylpiperidin-4-amine
CID 124726925

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone (CID 97097630) is 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone is CC[C@H]1CN(C(C)=O)CC[C@@H]1NCc1cnn(Cc2ccccc2)c1.
What is the InChIKey of 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone?
The InChIKey is UIMQDQYOUFPPSL-PMACEKPBSA-N. The full InChI is InChI=1S/C20H28N4O/c1-3-19-15-23(16(2)25)10-9-20(19)21-11-18-12-22-24(14-18)13-17-7-5-4-6-8-17/h4-8,12,14,19-21H,3,9-11,13,15H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone?
1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone has a molecular weight of 340.47 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-4-[(1-benzylpyrazol-4-yl)methylamino]-3-ethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97097630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).