ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate

C15H20N2O3 — CID 106787556

IUPACethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H20N2O3/c1-3-20-15(18)5-4-8-17-11-12-6-7-13(10-16)14(9-12)19-2/h6-7,9,17H,3-5,8,11H2,1-2H3
InChIKeyLPDHNOQJQHSTCX-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.00
Rot. Bonds8

About ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate

ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate (PubChem CID 106787556) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
PubChem CID106787556
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(C#N)c(OC)c1
InChIInChI=1S/C15H20N2O3/c1-3-20-15(18)5-4-8-17-11-12-6-7-13(10-16)14(9-12)19-2/h6-7,9,17H,3-5,8,11H2,1-2H3
InChIKeyLPDHNOQJQHSTCX-UHFFFAOYSA-N
XLogP2.00
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
2-methoxy-4-[(3-methylsulfinylpropylamino)methyl]benzonitrile
CID 106787863
2-methoxy-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 106787518
3-[(3-cyano-4-methoxyphenyl)methylamino]propanamide
CID 65335970
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
CID 64579502
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
2-[(4-cyano-3-methoxyphenyl)methylamino]-N-ethylacetamide
CID 106787110
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
3-[(3-cyano-4-methoxyphenyl)methylamino]-N,N-dimethylpropanamide
CID 65341239
2-methoxy-4-[(2-methylsulfanylethylamino)methyl]benzonitrile
CID 106787515
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate (CID 106787556) is ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate is CCOC(=O)CCCNCc1ccc(C#N)c(OC)c1.
What is the InChIKey of ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate?
The InChIKey is LPDHNOQJQHSTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-20-15(18)5-4-8-17-11-12-6-7-13(10-16)14(9-12)19-2/h6-7,9,17H,3-5,8,11H2,1-2H3.
What are the key properties of ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate?
ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate has a molecular weight of 276.34 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-cyano-3-methoxyphenyl)methylamino]butanoate is sourced from PubChem (CID 106787556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).