ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate

C16H23NO6 — CID 8529703

IUPACethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H23NO6/c1-5-23-15(19)7-6-14(18)17-10-11-8-12(20-2)16(22-4)13(9-11)21-3/h8-9H,5-7,10H2,1-4H3,(H,17,18)
InChIKeyBIRNLOGNZYECGZ-UHFFFAOYSA-N
MW325.36 g/mol
LogP1.67
Rot. Bonds9

About ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate

ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate (PubChem CID 8529703) has the molecular formula C16H23NO6 and a molecular weight of 325.36 g/mol. Its IUPAC name is ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate.

Molecular Properties

Compound Nameethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
PubChem CID8529703
Molecular FormulaC16H23NO6
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Nameethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
SMILESCCOC(=O)CCC(=O)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C16H23NO6/c1-5-23-15(19)7-6-14(18)17-10-11-8-12(20-2)16(22-4)13(9-11)21-3/h8-9H,5-7,10H2,1-4H3,(H,17,18)
InChIKeyBIRNLOGNZYECGZ-UHFFFAOYSA-N
XLogP1.67
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[2-oxo-2-[(3,4,5-trimethoxyphenyl)methylamino]ethyl]sulfanylacetate
CID 9286947
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
4-(methylamino)-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 61273980
3-(4-methoxy-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 100642767
ethyl 4-[(4-fluorophenyl)methylamino]-4-oxobutanoate
CID 60637699
4-(4-fluorophenyl)-4-oxo-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 9483235
ethyl 4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]butanoate
CID 64579502
ethyl 3-(3-amino-4,5-dimethoxyphenyl)propanoate
CID 59324566
ethyl 4-[(3-bromophenyl)methylamino]-4-oxobutanoate
CID 60739512
7-amino-N-[(3-bromo-4,5-dimethoxyphenyl)methyl]heptanamide
CID 119764855
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate?
The IUPAC name of ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate (CID 8529703) is ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate.
What is the SMILES notation for ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate?
The canonical SMILES for ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate is CCOC(=O)CCC(=O)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate?
The InChIKey is BIRNLOGNZYECGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO6/c1-5-23-15(19)7-6-14(18)17-10-11-8-12(20-2)16(22-4)13(9-11)21-3/h8-9H,5-7,10H2,1-4H3,(H,17,18).
What are the key properties of ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate?
ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate has a molecular weight of 325.36 g/mol, XLogP of 1.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-4-[(3,4,5-trimethoxyphenyl)methylamino]butanoate is sourced from PubChem (CID 8529703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).