ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate

C13H17NO3 — CID 132598134

IUPACethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CCc1ccccc1C=O
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)14(2)9-8-11-6-4-5-7-12(11)10-15/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMNAVXCGMGVECIJ-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.13
Rot. Bonds5

About ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate

ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate (PubChem CID 132598134) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nameethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate
PubChem CID132598134
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate
SMILESCCOC(=O)N(C)CCc1ccccc1C=O
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)14(2)9-8-11-6-4-5-7-12(11)10-15/h4-7,10H,3,8-9H2,1-2H3
InChIKeyMNAVXCGMGVECIJ-UHFFFAOYSA-N
XLogP2.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate 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

2-butylbenzaldehyde;1-butyl-2-methylbenzene
CID 88505905
ethyl N-[2-(4-methoxyphenyl)ethyl]-N-methylcarbamate
CID 110287988
N-methyl-N-[2-(2-methylphenyl)ethyl]-2-oxoacetamide
CID 115166755
1-methyl-1-[2-(2-methylphenyl)ethyl]urea
CID 115168706
(2-formylphenyl)methyl 2,2-dimethylpropanoate
CID 10560870
ethyl N-(3-hydroxy-3-phenylpropyl)-N-methylcarbamate
CID 19753336
ethyl N-(2-phenylethyl)-N-propanoylcarbamate
CID 71095623
methyl N-[2-(2-chlorophenyl)ethyl]-N-methylcarbamate
CID 144705758
ethyl N-[6-[ethoxycarbonyl(methyl)amino]hexyl]-N-methylcarbamate
CID 87185486
2-[4-(4-butylphenyl)butyl]benzaldehyde
CID 19847933
2-phenylethyl 2-(2-formylphenyl)acetate
CID 169081961
ethyl 2-[methyl-[2-(2-methylphenyl)ethyl]amino]acetate
CID 115257571

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate?
The IUPAC name of ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate (CID 132598134) is ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate is CCOC(=O)N(C)CCc1ccccc1C=O.
What is the InChIKey of ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate?
The InChIKey is MNAVXCGMGVECIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-13(16)14(2)9-8-11-6-4-5-7-12(11)10-15/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate?
ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate has a molecular weight of 235.28 g/mol, XLogP of 2.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(2-formylphenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 132598134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).