ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane

C24H49N3O4 — CID 158101367

IUPACethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane
SMILESCC(C)C.CCC.CCOC(=O)/C(C)=C/CN(C)C(=O)CNC=O.CN1CCCCC1
InChIInChI=1S/C11H18N2O4.C6H13N.C4H10.C3H8/c1-4-17-11(16)9(2)5-6-13(3)10(15)7-12-8-14;1-7-5-3-2-4-6-7;1-4(2)3;1-3-2/h5,8H,4,6-7H2,1-3H3,(H,12,14);2-6H2,1H3;4H,1-3H3;3H2,1-2H3/b9-5+;;;
InChIKeyFPHKKTCVLUPHJF-GONNCMOWSA-N
MW443.67 g/mol
LogP3.88
Rot. Bonds7

About ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane

ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane (PubChem CID 158101367) has the molecular formula C24H49N3O4 and a molecular weight of 443.67 g/mol. Its IUPAC name is ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane.

Molecular Properties

Compound Nameethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane
PubChem CID158101367
Molecular FormulaC24H49N3O4
Molecular Weight443.67 g/mol
Exact Mass443.37
IUPAC Nameethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane
SMILESCC(C)C.CCC.CCOC(=O)/C(C)=C/CN(C)C(=O)CNC=O.CN1CCCCC1
InChIInChI=1S/C11H18N2O4.C6H13N.C4H10.C3H8/c1-4-17-11(16)9(2)5-6-13(3)10(15)7-12-8-14;1-7-5-3-2-4-6-7;1-4(2)3;1-3-2/h5,8H,4,6-7H2,1-3H3,(H,12,14);2-6H2,1H3;4H,1-3H3;3H2,1-2H3/b9-5+;;;
InChIKeyFPHKKTCVLUPHJF-GONNCMOWSA-N
XLogP3.88
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

cyclopentane;ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate;propane
CID 142813821
ethyl (E)-2-methyl-4-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]but-2-enoate
CID 142813400
1-(1-cyclobutylethyl)piperidine;ethyl (E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoate;2-methylpropane
CID 160547610
benzene;(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoic acid;2-methylpropane;1-methylpyrrolidine
CID 160541168
2-formamido-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N-methylacetamide;1-methylpyrrolidine;propane
CID 176564647
methyl (1R)-2-[(E,4S)-4-[(2-formamidoacetyl)-methylamino]-2,5-dimethylhex-2-enoyl]cyclopentane-1-carboxylate;1-methylpiperidine;2-methylpropane
CID 161039194
2-formamido-N-methyl-N-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-2-yl]acetamide;methyl formate;1-methylpiperidine;2-methylpropane
CID 161022777
cyclobutyl formate;2-formamido-N-methyl-N-[(2S)-3-methyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-2-yl]acetamide;1-methylpiperidine;2-methylpropane
CID 159032143
ethyl (E)-4-(dimethylamino)-2-methylbut-2-enoate;formaldehyde;propane
CID 143023686
ethyl (E)-2-methyl-5-[methyl-[2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]acetyl]amino]pent-2-enoate
CID 143023882
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane
CID 142813978
ethyl (E)-4-[[2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3,3-dimethylbutanoyl]-methylamino]-2-methylbut-2-enoate
CID 142813617

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane?
The IUPAC name of ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane (CID 158101367) is ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane.
What is the SMILES notation for ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane?
The canonical SMILES for ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane is CC(C)C.CCC.CCOC(=O)/C(C)=C/CN(C)C(=O)CNC=O.CN1CCCCC1.
What is the InChIKey of ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane?
The InChIKey is FPHKKTCVLUPHJF-GONNCMOWSA-N. The full InChI is InChI=1S/C11H18N2O4.C6H13N.C4H10.C3H8/c1-4-17-11(16)9(2)5-6-13(3)10(15)7-12-8-14;1-7-5-3-2-4-6-7;1-4(2)3;1-3-2/h5,8H,4,6-7H2,1-3H3,(H,12,14);2-6H2,1H3;4H,1-3H3;3H2,1-2H3/b9-5+;;;.
What are the key properties of ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane?
ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane has a molecular weight of 443.67 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-formamidoacetyl)-methylamino]-2-methylbut-2-enoate;1-methylpiperidine;2-methylpropane;propane is sourced from PubChem (CID 158101367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).