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

C16H25NO4 — CID 64580647

IUPACethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C16H25NO4/c1-4-20-15-11-13(8-9-14(15)19-3)12-17-10-6-7-16(18)21-5-2/h8-9,11,17H,4-7,10,12H2,1-3H3
InChIKeyWOHAUYQNDOOSQV-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.53
Rot. Bonds10

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

ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate (PubChem CID 64580647) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
PubChem CID64580647
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CCCNCc1ccc(OC)c(OCC)c1
InChIInChI=1S/C16H25NO4/c1-4-20-15-11-13(8-9-14(15)19-3)12-17-10-6-7-16(18)21-5-2/h8-9,11,17H,4-7,10,12H2,1-3H3
InChIKeyWOHAUYQNDOOSQV-UHFFFAOYSA-N
XLogP2.53
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.53
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-[(4-cyano-3-methoxyphenyl)methylamino]butanoate
CID 106787556
3-[(3-ethoxy-4-methoxyphenyl)methylamino]propanoic acid;hydrochloride
CID 163331515
2-[(3-ethoxy-4-methoxyphenyl)methylamino]ethyl carbamate
CID 83211785
N-[(3-ethoxy-4-methoxyphenyl)methyl]pentan-1-amine
CID 4717536
6-[(3-ethoxy-4-methoxyphenyl)methylamino]hexan-1-ol
CID 103924096
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[(3-ethoxy-4-methoxyphenyl)methyl]ethanamine
CID 4717500
5-[(3,4-dimethoxyphenyl)methylamino]pentanamide
CID 106233498
ethyl 4-[(4-methylphenyl)methylamino]butanoate
CID 60687567
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
CID 64579502
N'-[(4-ethoxy-3-methoxyphenyl)methyl]ethane-1,2-diamine
CID 60887964
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate (CID 64580647) is ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate is CCOC(=O)CCCNCc1ccc(OC)c(OCC)c1.
What is the InChIKey of ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate?
The InChIKey is WOHAUYQNDOOSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-20-15-11-13(8-9-14(15)19-3)12-17-10-6-7-16(18)21-5-2/h8-9,11,17H,4-7,10,12H2,1-3H3.
What are the key properties of ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate?
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate has a molecular weight of 295.38 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate is sourced from PubChem (CID 64580647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).