N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide

C17H29N3O3 — CID 135165460

IUPACN-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide
SMILESCC(=O)NC1CCCN(C(=O)CN(C)C/C=C/C(=O)C(C)C)C1
InChIInChI=1S/C17H29N3O3/c1-13(2)16(22)8-6-9-19(4)12-17(23)20-10-5-7-15(11-20)18-14(3)21/h6,8,13,15H,5,7,9-12H2,1-4H3,(H,18,21)/b8-6+
InChIKeyFCUJBTGKGMEUBL-SOFGYWHQSA-N
MW323.44 g/mol
LogP0.83
Rot. Bonds7

About N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide

N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide (PubChem CID 135165460) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide
PubChem CID135165460
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC NameN-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide
SMILESCC(=O)NC1CCCN(C(=O)CN(C)C/C=C/C(=O)C(C)C)C1
InChIInChI=1S/C17H29N3O3/c1-13(2)16(22)8-6-9-19(4)12-17(23)20-10-5-7-15(11-20)18-14(3)21/h6,8,13,15H,5,7,9-12H2,1-4H3,(H,18,21)/b8-6+
InChIKeyFCUJBTGKGMEUBL-SOFGYWHQSA-N
XLogP0.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ornilactam A
CID 139589682
Dimethacryloyl piperazine
CID 22476841
2-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pent-2-enamide
CID 72052087
(3S)-4-(cyclopent-3-ene-1-carbonyl)-3-methylpiperazin-2-one
CID 96740616
(E)-2-methyl-N-[1-[2-(methylamino)-2-oxoethyl]piperidin-4-yl]pent-2-enamide
CID 97540193
1,6-dimethyl-N-[[(3R)-1-(2-methylpropanoyl)piperidin-3-yl]methyl]-4-oxopyridine-2-carboxamide
CID 125157549
(2S)-3-methyl-N-[(6-oxo-1H-pyridin-3-yl)methyl]-2-piperidin-1-ylbutanamide
CID 171359526
N-[1-[[(E)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 21032193
N-[(2S)-1-[[(E,3S)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 58649777
(2R)-N-[(2S)-1-[[(E,3S)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 59234600
(2R)-N-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 90967515
N-[(2S)-1-[[(3S)-6-(2-fluoroethylamino)-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-1-propan-2-ylpiperidine-2-carboxamide
CID 91020728

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide?
The IUPAC name of N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide (CID 135165460) is N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide?
The canonical SMILES for N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide is CC(=O)NC1CCCN(C(=O)CN(C)C/C=C/C(=O)C(C)C)C1.
What is the InChIKey of N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide?
The InChIKey is FCUJBTGKGMEUBL-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-13(2)16(22)8-6-9-19(4)12-17(23)20-10-5-7-15(11-20)18-14(3)21/h6,8,13,15H,5,7,9-12H2,1-4H3,(H,18,21)/b8-6+.
What are the key properties of N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide?
N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide has a molecular weight of 323.44 g/mol, XLogP of 0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[methyl-[(E)-5-methyl-4-oxohex-2-enyl]amino]acetyl]piperidin-3-yl]acetamide is sourced from PubChem (CID 135165460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).