ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate

C17H25NO5 — CID 59839437

IUPACethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate
SMILESCCOC(=O)CCCN(CC)c1cc(OC)c(C=O)cc1OC
InChIInChI=1S/C17H25NO5/c1-5-18(9-7-8-17(20)23-6-2)14-11-15(21-3)13(12-19)10-16(14)22-4/h10-12H,5-9H2,1-4H3
InChIKeyAJWSAGXUGJCEGG-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.69
Rot. Bonds10

About ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate

ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate (PubChem CID 59839437) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate.

Molecular Properties

Compound Nameethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate
PubChem CID59839437
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Nameethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate
SMILESCCOC(=O)CCCN(CC)c1cc(OC)c(C=O)cc1OC
InChIInChI=1S/C17H25NO5/c1-5-18(9-7-8-17(20)23-6-2)14-11-15(21-3)13(12-19)10-16(14)22-4/h10-12H,5-9H2,1-4H3
InChIKeyAJWSAGXUGJCEGG-UHFFFAOYSA-N
XLogP2.69
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate 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

ethane;ethyl 4-[2-(dimethylamino)-N-ethyl-4-formyl-5-methoxyanilino]butanoate;(2Z)-4-methylpenta-2,4-dien-2-amine
CID 143702530
4-[bis(2-chloroethyl)amino]-2,5-dimethoxybenzaldehyde
CID 131855113
ethyl 4-(4-bromo-2-formyl-N-methylanilino)butanoate
CID 11393289
ethyl 4-[4-[(2-cyano-4-nitrophenyl)diazenyl]-N-ethyl-5-(hydroxymethyl)-2-methoxyanilino]butanoate
CID 58460675
ethyl 6-(4-formyl-2-methoxy-5-nitrophenoxy)hexanoate
CID 126622319
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
N,N-diethyl-2,5-dimethoxy-4-methylaniline
CID 59791351
ethyl 2-(5-chloro-2-formyl-4-methoxyphenyl)acetate
CID 171005430
ethyl 7-oxo-7-(3,4,5-trimethoxyphenyl)heptanoate
CID 24727690
methyl 4-(N-ethyl-2-methylanilino)butanoate
CID 43377722
3-(4-chloro-N-ethyl-2-methoxy-5-methylanilino)propanoic acid
CID 82318783
ethyl 4-[2-(diethylamino)-4-(2-iodosulfanylethynyl)phenoxy]butanoate
CID 163273184

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate?
The IUPAC name of ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate (CID 59839437) is ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate.
What is the SMILES notation for ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate?
The canonical SMILES for ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate is CCOC(=O)CCCN(CC)c1cc(OC)c(C=O)cc1OC.
What is the InChIKey of ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate?
The InChIKey is AJWSAGXUGJCEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-5-18(9-7-8-17(20)23-6-2)14-11-15(21-3)13(12-19)10-16(14)22-4/h10-12H,5-9H2,1-4H3.
What are the key properties of ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate?
ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate has a molecular weight of 323.39 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-ethyl-4-formyl-2,5-dimethoxyanilino)butanoate is sourced from PubChem (CID 59839437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).