methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate

C14H18N2O5 — CID 15283183

IUPACmethyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate
SMILESCCOC(=O)Nc1ccc(/C(C)=N/O)c(C)c1C(=O)OC
InChIInChI=1S/C14H18N2O5/c1-5-21-14(18)15-11-7-6-10(9(3)16-19)8(2)12(11)13(17)20-4/h6-7,19H,5H2,1-4H3,(H,15,18)/b16-9+
InChIKeyDBBUNDDNDYHXNM-CXUHLZMHSA-N
MW294.31 g/mol
LogP2.55
Rot. Bonds4

About methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate

methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate (PubChem CID 15283183) has the molecular formula C14H18N2O5 and a molecular weight of 294.31 g/mol. Its IUPAC name is methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate
PubChem CID15283183
Molecular FormulaC14H18N2O5
Molecular Weight294.31 g/mol
Exact Mass294.12
IUPAC Namemethyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate
SMILESCCOC(=O)Nc1ccc(/C(C)=N/O)c(C)c1C(=O)OC
InChIInChI=1S/C14H18N2O5/c1-5-21-14(18)15-11-7-6-10(9(3)16-19)8(2)12(11)13(17)20-4/h6-7,19H,5H2,1-4H3,(H,15,18)/b16-9+
InChIKeyDBBUNDDNDYHXNM-CXUHLZMHSA-N
XLogP2.55
TPSA97.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(ethoxycarbonylamino)-2-methylbenzoate
CID 60731584
ethyl N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamate
CID 82704325
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
3-(1-aminoethyl)-6-(ethoxycarbonylamino)-2-methylbenzoic acid
CID 15283185
methyl 3-(ethoxycarbonylamino)-4-hydroxybenzoate
CID 139715315
ethyl N-(2-formyl-4-methylphenyl)carbamate
CID 135178172
3-acetamido-2-ethoxycarbonyl-6-methylbenzoic acid
CID 66793341
ethyl N-[5-(N'-hydroxycarbamimidoyl)-2-methylphenyl]carbamate
CID 76935517
ethyl N-(2,4-dimethoxyphenyl)carbamate
CID 2741048
2-(ethoxycarbonylamino)-4-hydroxybenzoic acid
CID 19845793
benzyl 2-(ethoxycarbonylamino)-6-ethylbenzoate
CID 70462844

Frequently Asked Questions

What is the IUPAC name of methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate?
The IUPAC name of methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate (CID 15283183) is methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate.
What is the SMILES notation for methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate?
The canonical SMILES for methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate is CCOC(=O)Nc1ccc(/C(C)=N/O)c(C)c1C(=O)OC.
What is the InChIKey of methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate?
The InChIKey is DBBUNDDNDYHXNM-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H18N2O5/c1-5-21-14(18)15-11-7-6-10(9(3)16-19)8(2)12(11)13(17)20-4/h6-7,19H,5H2,1-4H3,(H,15,18)/b16-9+.
What are the key properties of methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate?
methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate has a molecular weight of 294.31 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(ethoxycarbonylamino)-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-2-methylbenzoate is sourced from PubChem (CID 15283183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).