ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide

C16H31N3O4 — CID 177148979

IUPACethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
SMILESCC.CN.CN(CCCCCC(=O)NCC=O)C(=O)/C=C\C=O
InChIInChI=1S/C13H20N2O4.C2H6.CH5N/c1-15(13(19)7-5-10-16)9-4-2-3-6-12(18)14-8-11-17;2*1-2/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,14,18);1-2H3;2H2,1H3/b7-5-;;
InChIKeyIMMGFAJQCQQLOD-MWKZNRQPSA-N
MW329.44 g/mol
LogP0.68
Rot. Bonds10

About ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide

ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide (PubChem CID 177148979) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide.

Molecular Properties

Compound Nameethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
PubChem CID177148979
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nameethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
SMILESCC.CN.CN(CCCCCC(=O)NCC=O)C(=O)/C=C\C=O
InChIInChI=1S/C13H20N2O4.C2H6.CH5N/c1-15(13(19)7-5-10-16)9-4-2-3-6-12(18)14-8-11-17;2*1-2/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,14,18);1-2H3;2H2,1H3/b7-5-;;
InChIKeyIMMGFAJQCQQLOD-MWKZNRQPSA-N
XLogP0.68
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]ethyl]-N'-[(2S)-1-oxopropan-2-yl]hexanediamide
CID 145224405
(Z)-N-methyl-N-[6-(3-methylazetidin-1-yl)-6-oxohexyl]-4-oxobut-2-enamide
CID 145077046
(Z)-N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-N-methyl-4-oxobut-2-enamide
CID 163501013
4-[methoxy(methyl)amino]pent-4-enal;(Z)-N-methyl-4-oxo-N-(6-oxohexyl)but-2-enamide
CID 142369721
N-[2-[[1-[2,5-dimethyl-4-(sulfanylmethyl)anilino]-1-oxopropan-2-yl]amino]-2-oxoethyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide;propane
CID 178170142
6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide
CID 176555739
6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-[2-oxo-2-[[1-oxo-1-[[6-(sulfanylmethyl)-3-pyridinyl]amino]propan-2-yl]amino]ethyl]hexanamide;propane
CID 176555738
(3-methyl-4-pentan-3-ylcyclopentyl)methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 134388484
6-[(2-aminoacetyl)amino]-N-(2-oxoethyl)hexanamide
CID 91393325
N-ethyl-N'-(2-oxoethyl)pentanediamide
CID 138599289
(Z)-N-methyl-N-[2-[2-[2-[2-[2-[2-[3-(3-methylbutan-2-ylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-4-oxobut-2-enamide
CID 138457788
N-[(4S)-4,5-dimethylhexan-3-yl]-N-[[2-[(3-methoxy-5-methylheptan-4-yl)-methylamino]-2-oxoethyl]carbamoyl]-6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanamide
CID 155417979

Frequently Asked Questions

What is the IUPAC name of ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide?
The IUPAC name of ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide (CID 177148979) is ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide.
What is the SMILES notation for ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide?
The canonical SMILES for ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide is CC.CN.CN(CCCCCC(=O)NCC=O)C(=O)/C=C\C=O.
What is the InChIKey of ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide?
The InChIKey is IMMGFAJQCQQLOD-MWKZNRQPSA-N. The full InChI is InChI=1S/C13H20N2O4.C2H6.CH5N/c1-15(13(19)7-5-10-16)9-4-2-3-6-12(18)14-8-11-17;2*1-2/h5,7,10-11H,2-4,6,8-9H2,1H3,(H,14,18);1-2H3;2H2,1H3/b7-5-;;.
What are the key properties of ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide?
ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide has a molecular weight of 329.44 g/mol, XLogP of 0.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methanamine;6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]-N-(2-oxoethyl)hexanamide is sourced from PubChem (CID 177148979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).