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

C17H28BrN3O3 — CID 89273312

IUPACN-[(E,3S)-6-(4-bromopiperidin-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(Br)CC1
InChIInChI=1S/C17H28BrN3O3/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(18)6-8-21/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22)/b13-9+/t15-/m1/s1
InChIKeyMOFJHFXSORQFHS-BMQCOBNYSA-N
MW402.33 g/mol
LogP1.55
Rot. Bonds7

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

N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (PubChem CID 89273312) has the molecular formula C17H28BrN3O3 and a molecular weight of 402.33 g/mol. Its IUPAC name is N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide.

Molecular Properties

Compound NameN-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
PubChem CID89273312
Molecular FormulaC17H28BrN3O3
Molecular Weight402.33 g/mol
Exact Mass401.13
IUPAC NameN-[(E,3S)-6-(4-bromopiperidin-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(Br)CC1
InChIInChI=1S/C17H28BrN3O3/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(18)6-8-21/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22)/b13-9+/t15-/m1/s1
InChIKeyMOFJHFXSORQFHS-BMQCOBNYSA-N
XLogP1.55
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
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-benzylpiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273315
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)-2,5-dimethyl-6-oxo-6-(1,3-thiazolidin-3-yl)hex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273389
(2S)-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]-N-methyl-N-propan-2-ylpyrrolidine-2-carboxamide
CID 123823684
N-[6-[4-(2-chlorophenyl)piperazin-1-yl]-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 123910612
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
4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid
CID 123762567
(2S)-N-[(2R)-butan-2-yl]-1-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 89273473
(2S)-N-cyclobutyl-1-[(4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]pyrrolidine-2-carboxamide
CID 123538932
N-[(3S)-2,5-dimethylhex-4-en-3-yl]-2-formamido-N-methylacetamide
CID 89273131

Frequently Asked Questions

What is the IUPAC name of N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The IUPAC name of N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide (CID 89273312) is N-[(E,3S)-6-(4-bromopiperidin-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-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The canonical SMILES for N-[(E,3S)-6-(4-bromopiperidin-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(Br)CC1.
What is the InChIKey of N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
The InChIKey is MOFJHFXSORQFHS-BMQCOBNYSA-N. The full InChI is InChI=1S/C17H28BrN3O3/c1-12(2)15(20(4)16(23)10-19-11-22)9-13(3)17(24)21-7-5-14(18)6-8-21/h9,11-12,14-15H,5-8,10H2,1-4H3,(H,19,22)/b13-9+/t15-/m1/s1.
What are the key properties of N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide?
N-[(E,3S)-6-(4-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide has a molecular weight of 402.33 g/mol, XLogP of 1.55, 7 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-bromopiperidin-1-yl)-2,5-dimethyl-6-oxohex-4-en-3-yl]-2-formamido-N-methylacetamide is sourced from PubChem (CID 89273312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).