(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide

C12H21N3O5 — CID 167509210

IUPAC(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide
SMILESCOC(CCN(C)/C=C\C(=O)NC=O)CONC(C)=O
InChIInChI=1S/C12H21N3O5/c1-10(17)14-20-8-11(19-3)4-6-15(2)7-5-12(18)13-9-16/h5,7,9,11H,4,6,8H2,1-3H3,(H,14,17)(H,13,16,18)/b7-5-
InChIKeyBNYFRSBXIBMJRQ-ALCCZGGFSA-N
MW287.32 g/mol
LogP-0.82
Rot. Bonds10

About (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide

(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide (PubChem CID 167509210) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide
PubChem CID167509210
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide
SMILESCOC(CCN(C)/C=C\C(=O)NC=O)CONC(C)=O
InChIInChI=1S/C12H21N3O5/c1-10(17)14-20-8-11(19-3)4-6-15(2)7-5-12(18)13-9-16/h5,7,9,11H,4,6,8H2,1-3H3,(H,14,17)(H,13,16,18)/b7-5-
InChIKeyBNYFRSBXIBMJRQ-ALCCZGGFSA-N
XLogP-0.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite
CID 155241399
propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
CID 172580460
(Z)-N-formyl-3-[(4-hydroxy-3-methoxybutyl)-methylamino]-2-methylprop-2-enamide
CID 145471178
(Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid
CID 172569518
ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol
CID 153342336
propan-2-yl 2-[[2-(2,2-dimethylpropanoylsulfanyl)ethoxy-[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methylsulfanylbutoxy]phosphoryl]amino]propanoate
CID 144754978
ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid
CID 168960079
2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide
CID 167508857
methyl 3-[methyl(propyl)amino]prop-2-enoate
CID 79889861
(Z)-3-[[4-(1,5-dihydro-2,4,3-benzodioxaphosphepin-3-yloxy)-3-methoxybutyl]-formylamino]-N-methylprop-2-enamide
CID 172580777
(Z)-N-formylbut-2-enamide;3-methylbutan-1-ol
CID 171813190
ethyl 2-[[formyl(methyl)amino]methyl]pentanoate
CID 59611373

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide?
The IUPAC name of (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide (CID 167509210) is (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide.
What is the SMILES notation for (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide?
The canonical SMILES for (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide is COC(CCN(C)/C=C\C(=O)NC=O)CONC(C)=O.
What is the InChIKey of (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide?
The InChIKey is BNYFRSBXIBMJRQ-ALCCZGGFSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-10(17)14-20-8-11(19-3)4-6-15(2)7-5-12(18)13-9-16/h5,7,9,11H,4,6,8H2,1-3H3,(H,14,17)(H,13,16,18)/b7-5-.
What are the key properties of (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide?
(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide has a molecular weight of 287.32 g/mol, XLogP of -0.82, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide is sourced from PubChem (CID 167509210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).