N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide

C24H35N3O3 — CID 89273315

IUPACN-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H35N3O3/c1-18(2)22(26(4)23(29)16-25-17-28)14-19(3)24(30)27-12-10-21(11-13-27)15-20-8-6-5-7-9-20/h5-9,14,17-18,21-22H,10-13,15-16H2,1-4H3,(H,25,28)/b19-14+/t22-/m1/s1
InChIKeyWUWRTDPJIZUWIR-PGPKDTDWSA-N
MW413.56 g/mol
LogP2.64
Rot. Bonds9

About N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide

N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (PubChem CID 89273315) has the molecular formula C24H35N3O3 and a molecular weight of 413.56 g/mol. Its IUPAC name is N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide.

Molecular Properties

Compound NameN-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
PubChem CID89273315
Molecular FormulaC24H35N3O3
Molecular Weight413.56 g/mol
Exact Mass413.27
IUPAC NameN-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
SMILESC/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C24H35N3O3/c1-18(2)22(26(4)23(29)16-25-17-28)14-19(3)24(30)27-12-10-21(11-13-27)15-20-8-6-5-7-9-20/h5-9,14,17-18,21-22H,10-13,15-16H2,1-4H3,(H,25,28)/b19-14+/t22-/m1/s1
InChIKeyWUWRTDPJIZUWIR-PGPKDTDWSA-N
XLogP2.64
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
CID 159886689
(2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-[(1S)-2-hydroxy-1-phenylethyl]pyrrolidine-2-carboxamide
CID 89273430
(2S)-1-[4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-(2-hydroxy-1-phenylethyl)pyrrolidine-2-carboxamide
CID 123572637
(2-morpholin-4-yl-1-phenylethyl) (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123624985
(2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 123538932
(4S)-4-[(2-formamidoacetyl)-methylamino]-N,2,5-trimethylhex-2-enamide
CID 123780074
N-benzyl-2-(4-benzylpiperidin-1-yl)-2-oxo-N-propan-2-ylacetamide
CID 108503370
2-(4-benzylpiperidin-1-yl)-N-cyclohexyl-N-methyl-2-oxoacetamide
CID 108503636
N-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]acetamide
CID 78780530
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-heptylpyrrolidine-2-carboxamide
CID 123651066
(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 157073061
methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane
CID 161039194

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The IUPAC name of N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (CID 89273315) is N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide.
What is the SMILES notation for N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The canonical SMILES for N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide is C/C(=C\[C@H](C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The InChIKey is WUWRTDPJIZUWIR-PGPKDTDWSA-N. The full InChI is InChI=1S/C24H35N3O3/c1-18(2)22(26(4)23(29)16-25-17-28)14-19(3)24(30)27-12-10-21(11-13-27)15-20-8-6-5-7-9-20/h5-9,14,17-18,21-22H,10-13,15-16H2,1-4H3,(H,25,28)/b19-14+/t22-/m1/s1.
What are the key properties of N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide has a molecular weight of 413.56 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide is sourced from PubChem (CID 89273315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).