methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate

C14H18N2O4 — CID 173287508

IUPACmethyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)N(C)c1cccc(/C(C)=N/O)c1
InChIInChI=1S/C14H18N2O4/c1-10(15-18)11-6-5-7-12(8-11)16(2)13(9-19-3)14(17)20-4/h5-9,18H,1-4H3/b13-9-,15-10+
InChIKeySBUZTGSGLQOASQ-AYMWWVTDSA-N
MW278.31 g/mol
LogP1.98
Rot. Bonds5

About methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate

methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate (PubChem CID 173287508) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate
PubChem CID173287508
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Namemethyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate
SMILESCO/C=C(/C(=O)OC)N(C)c1cccc(/C(C)=N/O)c1
InChIInChI=1S/C14H18N2O4/c1-10(15-18)11-6-5-7-12(8-11)16(2)13(9-19-3)14(17)20-4/h5-9,18H,1-4H3/b13-9-,15-10+
InChIKeySBUZTGSGLQOASQ-AYMWWVTDSA-N
XLogP1.98
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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3-[3-(N-hydroxy-C-methylcarbonimidoyl)phenyl]benzamide
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N-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]benzamide
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methyl 3-methoxy-2-[methyl-(4-phenylpyrimidin-2-yl)amino]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate (CID 173287508) is methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate is CO/C=C(/C(=O)OC)N(C)c1cccc(/C(C)=N/O)c1.
What is the InChIKey of methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate?
The InChIKey is SBUZTGSGLQOASQ-AYMWWVTDSA-N. The full InChI is InChI=1S/C14H18N2O4/c1-10(15-18)11-6-5-7-12(8-11)16(2)13(9-19-3)14(17)20-4/h5-9,18H,1-4H3/b13-9-,15-10+.
What are the key properties of methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate?
methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate has a molecular weight of 278.31 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-N-methylanilino]-3-methoxyprop-2-enoate is sourced from PubChem (CID 173287508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).