4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate

C17H18NO4- — CID 9151494

IUPAC4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate
SMILESCCOc1ccc2ccccc2c1CNC(=O)CCC(=O)[O-]
InChIInChI=1S/C17H19NO4/c1-2-22-15-8-7-12-5-3-4-6-13(12)14(15)11-18-16(19)9-10-17(20)21/h3-8H,2,9-11H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyLRMHDHRTLIVZIO-UHFFFAOYSA-M
MW300.33 g/mol
LogP1.38
Rot. Bonds7

About 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate

4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate (PubChem CID 9151494) has the molecular formula C17H18NO4- and a molecular weight of 300.33 g/mol. Its IUPAC name is 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate.

Molecular Properties

Compound Name4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate
PubChem CID9151494
Molecular FormulaC17H18NO4-
Molecular Weight300.33 g/mol
Exact Mass300.12
IUPAC Name4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate
SMILESCCOc1ccc2ccccc2c1CNC(=O)CCC(=O)[O-]
InChIInChI=1S/C17H19NO4/c1-2-22-15-8-7-12-5-3-4-6-13(12)14(15)11-18-16(19)9-10-17(20)21/h3-8H,2,9-11H2,1H3,(H,18,19)(H,20,21)/p-1
InChIKeyLRMHDHRTLIVZIO-UHFFFAOYSA-M
XLogP1.38
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-ethoxynaphthalen-1-yl)methylamino]propanoic acid
CID 102536565
4-oxo-4-[[2-(2-phenoxyethoxy)naphthalen-1-yl]methylamino]butanoic acid
CID 22687298
4-[2-(2-ethoxyphenoxy)ethylamino]-4-oxobutanoate
CID 9156443
3-(2-ethoxynaphthalen-1-yl)propanoic acid
CID 9149906
4-[[2-[(3-methylphenyl)methoxy]naphthalen-1-yl]methylamino]-4-oxobutanoic acid
CID 20986156
4-amino-N-[(2-methoxynaphthalen-1-yl)methyl]pentanamide;hydrochloride
CID 120559869
4-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]-4-oxobutanoate
CID 9151455
2-[1-(methylaminomethyl)naphthalen-2-yl]oxy-N-propylacetamide
CID 43505510
2-cyano-N-[(2-pentoxynaphthalen-1-yl)methyl]acetamide
CID 20992669
4-ethoxy-N-[(2-ethoxynaphthalen-1-yl)methyl]aniline
CID 126115732
2-(2-butoxynaphthalen-1-yl)acetate
CID 7037013
N'-[(2-ethoxynaphthalen-1-yl)methyl]-N-ethylpropane-1,3-diamine;dihydrochloride
CID 17215613

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate?
The IUPAC name of 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate (CID 9151494) is 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate.
What is the SMILES notation for 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate?
The canonical SMILES for 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate is CCOc1ccc2ccccc2c1CNC(=O)CCC(=O)[O-].
What is the InChIKey of 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate?
The InChIKey is LRMHDHRTLIVZIO-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19NO4/c1-2-22-15-8-7-12-5-3-4-6-13(12)14(15)11-18-16(19)9-10-17(20)21/h3-8H,2,9-11H2,1H3,(H,18,19)(H,20,21)/p-1.
What are the key properties of 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate?
4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate has a molecular weight of 300.33 g/mol, XLogP of 1.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxynaphthalen-1-yl)methylamino]-4-oxobutanoate is sourced from PubChem (CID 9151494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).