(2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide

C23H36N4O2 — CID 97255400

IUPAC(2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide
SMILESCCCC(=O)N1CCCC[C@H]1C(=O)N(C)CCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C23H36N4O2/c1-3-6-22(28)27-15-5-4-7-21(27)23(29)25(2)16-10-19-11-17-26(18-12-19)20-8-13-24-14-9-20/h8-9,13-14,19,21H,3-7,10-12,15-18H2,1-2H3/t21-/m0/s1
InChIKeyPLMKWKXCCKJDKL-NRFANRHFSA-N
MW400.57 g/mol
LogP3.33
Rot. Bonds7

About (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide

(2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide (PubChem CID 97255400) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide
PubChem CID97255400
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name(2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide
SMILESCCCC(=O)N1CCCC[C@H]1C(=O)N(C)CCC1CCN(c2ccncc2)CC1
InChIInChI=1S/C23H36N4O2/c1-3-6-22(28)27-15-5-4-7-21(27)23(29)25(2)16-10-19-11-17-26(18-12-19)20-8-13-24-14-9-20/h8-9,13-14,19,21H,3-7,10-12,15-18H2,1-2H3/t21-/m0/s1
InChIKeyPLMKWKXCCKJDKL-NRFANRHFSA-N
XLogP3.33
TPSA56.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]butanamide
CID 99697299
2-[[butylamino-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049577
(2R)-1-butanoyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-N-methylpiperidine-2-carboxamide
CID 95614743
1-(3-pyridin-4-ylpropanoyl)piperidine-2-carboxylic acid
CID 110835597
1-methyl-3-[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]pyrrolidin-2-one
CID 126784510
[(3S)-1-phenylpyrrolidin-3-yl]methyl (2S)-1-butanoylpyrrolidine-2-carboxylate
CID 95635064
N,N-dimethyl-2-[[[methyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-(prop-2-enylamino)methylidene]amino]acetamide
CID 110049598
1-[4-(2-pyridin-4-yloxyethyl)piperidin-1-yl]butan-1-one
CID 53150958
2-methyl-4-(1-pyridin-4-ylpiperidin-4-yl)butanamide
CID 140553160
[3-[cyclohexanecarbonyl-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]amino]-2,3-dihydro-1H-inden-5-yl] hydrogen carbonate
CID 66826921
tert-butyl (2S)-1-butanoylpiperidine-2-carboxylate
CID 139635911
N'-[(1-pyridin-4-ylpiperidin-4-yl)methyl]oxamide
CID 86263499

Frequently Asked Questions

What is the IUPAC name of (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide?
The IUPAC name of (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide (CID 97255400) is (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide.
What is the SMILES notation for (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide?
The canonical SMILES for (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide is CCCC(=O)N1CCCC[C@H]1C(=O)N(C)CCC1CCN(c2ccncc2)CC1.
What is the InChIKey of (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide?
The InChIKey is PLMKWKXCCKJDKL-NRFANRHFSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-3-6-22(28)27-15-5-4-7-21(27)23(29)25(2)16-10-19-11-17-26(18-12-19)20-8-13-24-14-9-20/h8-9,13-14,19,21H,3-7,10-12,15-18H2,1-2H3/t21-/m0/s1.
What are the key properties of (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide?
(2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide has a molecular weight of 400.57 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-butanoyl-N-methyl-N-[2-(1-pyridin-4-ylpiperidin-4-yl)ethyl]piperidine-2-carboxamide is sourced from PubChem (CID 97255400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).