ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate

C12H16N2O4 — CID 2643044

IUPACethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C12H16N2O4/c1-4-18-12(15)14-13-8-9-5-10(16-2)7-11(6-9)17-3/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyOOVJUSKPFUVGFK-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.78
Rot. Bonds5

About ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate

ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate (PubChem CID 2643044) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate
PubChem CID2643044
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Nameethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate
SMILESCCOC(=O)NN=Cc1cc(OC)cc(OC)c1
InChIInChI=1S/C12H16N2O4/c1-4-18-12(15)14-13-8-9-5-10(16-2)7-11(6-9)17-3/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyOOVJUSKPFUVGFK-UHFFFAOYSA-N
XLogP1.78
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135478861
[4-[(ethoxycarbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 4562133
N,N'-bis[(E)-(3,5-dimethoxyphenyl)methylideneamino]-3-oxopentanediamide
CID 44621401
ethyl N-[(Z)-[4-(difluoromethoxy)-3,5-dimethoxyphenyl]methylideneamino]carbamate
CID 9076015
1-[(3,5-dimethoxyphenyl)methylideneamino]-3-ethylthiourea
CID 3582304
ethyl N-[(Z)-naphthalen-2-ylmethylideneamino]carbamate
CID 5401750
ethyl N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 2590100
ethyl N-[(3-methylphenyl)methylideneamino]carbamate
CID 2692645
ethyl N-[(E)-(3-hydroxyphenyl)methylideneamino]carbamate
CID 6861610
ethyl N-[(E)-pyridin-4-ylmethylideneamino]carbamate
CID 5365476
ethyl N-[(Z)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 5399198
ethyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 6861622

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate?
The IUPAC name of ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate (CID 2643044) is ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate.
What is the SMILES notation for ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate?
The canonical SMILES for ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate is CCOC(=O)NN=Cc1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate?
The InChIKey is OOVJUSKPFUVGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-18-12(15)14-13-8-9-5-10(16-2)7-11(6-9)17-3/h5-8H,4H2,1-3H3,(H,14,15).
What are the key properties of ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate?
ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate has a molecular weight of 252.27 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(3,5-dimethoxyphenyl)methylideneamino]carbamate is sourced from PubChem (CID 2643044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).