(Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid

C14H27N2O8P — CID 172569518

IUPAC(Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid
SMILESCOCC(/C=C(\O)P(O)OC)OC.COCN(C)/C=C\C(=O)NC=O
InChIInChI=1S/C7H12N2O3.C7H15O5P/c1-9(6-12-2)4-3-7(11)8-5-10;1-10-5-6(11-2)4-7(8)13(9)12-3/h3-5H,6H2,1-2H3,(H,8,10,11);4,6,8-9H,5H2,1-3H3/b4-3-;7-4+
InChIKeySXYAJEVWUBUMPQ-ZCXGGZFISA-N
MW382.35 g/mol
LogP0.31
Rot. Bonds11

About (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid

(Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid (PubChem CID 172569518) has the molecular formula C14H27N2O8P and a molecular weight of 382.35 g/mol. Its IUPAC name is (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid.

Molecular Properties

Compound Name(Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid
PubChem CID172569518
Molecular FormulaC14H27N2O8P
Molecular Weight382.35 g/mol
Exact Mass382.15
IUPAC Name(Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid
SMILESCOCC(/C=C(\O)P(O)OC)OC.COCN(C)/C=C\C(=O)NC=O
InChIInChI=1S/C7H12N2O3.C7H15O5P/c1-9(6-12-2)4-3-7(11)8-5-10;1-10-5-6(11-2)4-7(8)13(9)12-3/h3-5H,6H2,1-2H3,(H,8,10,11);4,6,8-9H,5H2,1-3H3/b4-3-;7-4+
InChIKeySXYAJEVWUBUMPQ-ZCXGGZFISA-N
XLogP0.31
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.35
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethane;[(E)-3-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-4-methoxybut-1-enyl]-methoxyphosphinous acid
CID 168960079
(Z)-3-[(4-acetamidooxy-3-methoxybutyl)-methylamino]-N-formylprop-2-enamide
CID 167509210
[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutyl] (2-formylphenyl)methyl hydrogen phosphite
CID 155241399
2-[1-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxyethoxy]-3-methoxy-N-methylsulfanylpropanamide
CID 167508857
propyl 2-[[[4-[[(Z)-3-formamido-3-oxoprop-1-enyl]-methylamino]-2-methoxybutoxy]-phenoxyphosphanyl]amino]propanoate
CID 172580460
ethane;(Z)-3-[(3-ethyl-3-fluoropentyl)-methylamino]-N-formylprop-2-enamide;propane-2,2-diol
CID 153342336
(2S)-2,3-dimethoxypropanal
CID 12962856
(2R)-2,3-dimethoxypropanal
CID 12962855
N-(2-hydroxy-3-methoxypropyl)-N-(methoxymethyl)acetamide
CID 59873960
ethene;N-(2-hydroxy-3-methoxypropyl)-N-(methoxymethyl)acetamide
CID 91080675
methyl 3-[methyl(propyl)amino]prop-2-enoate
CID 79889861
3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylamino]prop-2-enoic acid
CID 79896595

Frequently Asked Questions

What is the IUPAC name of (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid?
The IUPAC name of (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid (CID 172569518) is (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid.
What is the SMILES notation for (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid?
The canonical SMILES for (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid is COCC(/C=C(\O)P(O)OC)OC.COCN(C)/C=C\C(=O)NC=O.
What is the InChIKey of (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid?
The InChIKey is SXYAJEVWUBUMPQ-ZCXGGZFISA-N. The full InChI is InChI=1S/C7H12N2O3.C7H15O5P/c1-9(6-12-2)4-3-7(11)8-5-10;1-10-5-6(11-2)4-7(8)13(9)12-3/h3-5H,6H2,1-2H3,(H,8,10,11);4,6,8-9H,5H2,1-3H3/b4-3-;7-4+.
What are the key properties of (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid?
(Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid has a molecular weight of 382.35 g/mol, XLogP of 0.31, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-formyl-3-[methoxymethyl(methyl)amino]prop-2-enamide;[(E)-1-hydroxy-3,4-dimethoxybut-1-enyl]-methoxyphosphinous acid is sourced from PubChem (CID 172569518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).