N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine

C34H58N4O3 — CID 160628977

IUPACN-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
SMILESC/C(=C\C(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(c2ccccc2)CC1.CC(C)N1CCCCC1.CCC
InChIInChI=1S/C23H33N3O3.C8H17N.C3H8/c1-17(2)21(25(4)22(28)15-24-16-27)14-18(3)23(29)26-12-10-20(11-13-26)19-8-6-5-7-9-19;1-8(2)9-6-4-3-5-7-9;1-3-2/h5-9,14,16-17,20-21H,10-13,15H2,1-4H3,(H,24,27);8H,3-7H2,1-2H3;3H2,1-2H3/b18-14+;;
InChIKeyRHRGVVPJUAYRLD-RAIISBKQSA-N
MW570.86 g/mol
LogP5.86
Rot. Bonds9

About N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine

N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine (PubChem CID 160628977) has the molecular formula C34H58N4O3 and a molecular weight of 570.86 g/mol. Its IUPAC name is N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine.

Molecular Properties

Compound NameN-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
PubChem CID160628977
Molecular FormulaC34H58N4O3
Molecular Weight570.86 g/mol
Exact Mass570.45
IUPAC NameN-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine
SMILESC/C(=C\C(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(c2ccccc2)CC1.CC(C)N1CCCCC1.CCC
InChIInChI=1S/C23H33N3O3.C8H17N.C3H8/c1-17(2)21(25(4)22(28)15-24-16-27)14-18(3)23(29)26-12-10-20(11-13-26)19-8-6-5-7-9-19;1-8(2)9-6-4-3-5-7-9;1-3-2/h5-9,14,16-17,20-21H,10-13,15H2,1-4H3,(H,24,27);8H,3-7H2,1-2H3;3H2,1-2H3/b18-14+;;
InChIKeyRHRGVVPJUAYRLD-RAIISBKQSA-N
XLogP5.86
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]piperidine-4-carboxylic acid;propane;1-propan-2-ylpiperidine
CID 157167035
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
N-[(E,3S)-6-(4-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273315
N-[(E,3S)-6-(azepan-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273306
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273312
N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 123910612
(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
(2S)-N-[2-(diethylamino)ethyl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 161482481
benzyl (2S)-1-[(E)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 89273292
benzyl (2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxylate
CID 123477309
N-[(E,3S)-2,5-dimethyl-6-[(2S)-2-[(3-methylbutylamino)methyl]pyrrolidin-1-yl]-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide;2-methylpropane;1-propan-2-ylpiperidine;hydrate
CID 161042792
(2S)-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-undecylpyrrolidine-2-carboxamide;2-methylpropane;1-propan-2-ylpiperidine
CID 159095057

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine?
The IUPAC name of N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine (CID 160628977) is N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine.
What is the SMILES notation for N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine?
The canonical SMILES for N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine is C/C(=C\C(C(C)C)N(C)C(=O)CNC=O)C(=O)N1CCC(c2ccccc2)CC1.CC(C)N1CCCCC1.CCC.
What is the InChIKey of N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine?
The InChIKey is RHRGVVPJUAYRLD-RAIISBKQSA-N. The full InChI is InChI=1S/C23H33N3O3.C8H17N.C3H8/c1-17(2)21(25(4)22(28)15-24-16-27)14-18(3)23(29)26-12-10-20(11-13-26)19-8-6-5-7-9-19;1-8(2)9-6-4-3-5-7-9;1-3-2/h5-9,14,16-17,20-21H,10-13,15H2,1-4H3,(H,24,27);8H,3-7H2,1-2H3;3H2,1-2H3/b18-14+;;.
What are the key properties of N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine?
N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine has a molecular weight of 570.86 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2,5-dimethyl-6-oxo-6-(4-phenylpiperidin-1-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide;propane;1-propan-2-ylpiperidine is sourced from PubChem (CID 160628977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).