4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride

C13H18ClNO4 — CID 170649983

IUPAC4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
SMILESCOc1cccc(CCNC(=O)CCC(=O)O)c1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-18-11-4-2-3-10(9-11)7-8-14-12(15)5-6-13(16)17;/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17);1H
InChIKeyOKIULBWYBDINNR-UHFFFAOYSA-N
MW287.74 g/mol
LogP1.64
Rot. Bonds7

About 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride

4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride (PubChem CID 170649983) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride.

Molecular Properties

Compound Name4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
PubChem CID170649983
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride
SMILESCOc1cccc(CCNC(=O)CCC(=O)O)c1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-18-11-4-2-3-10(9-11)7-8-14-12(15)5-6-13(16)17;/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17);1H
InChIKeyOKIULBWYBDINNR-UHFFFAOYSA-N
XLogP1.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[3-[2-(3-methoxyphenoxy)ethoxy]phenyl]ethylamino]-4-oxobutanoic acid
CID 22685572
4-[2-(3-methoxyphenyl)ethylcarbamoylamino]-4-oxobutanoic acid
CID 107855890
4-(2,2-dimethylhydrazinyl)-N-[2-(3-methoxyphenyl)ethyl]-4-oxobutanamide
CID 166390750
2-hydroxy-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 94681482
N-[2-(3-methoxyphenyl)ethyl]-4-(methylamino)butanamide
CID 113266225
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317
2-amino-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 22690352
4-oxo-4-[2-[3-(2-phenylethoxy)phenyl]ethylamino]butanoic acid
CID 20991274
N-[2-(3-methoxyphenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 110295233
4-(furan-2-yl)-N-[2-(3-methoxyphenyl)ethyl]-4-oxobutanamide
CID 110389850
N-[2-(4-aminophenyl)ethyl]-3-(3-methoxyphenyl)propanamide
CID 119549328
5-[2-(3-methoxyphenyl)ethylamino]-3,3-dimethyl-5-oxopentanoic acid
CID 106703116

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride?
The IUPAC name of 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride (CID 170649983) is 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride.
What is the SMILES notation for 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride?
The canonical SMILES for 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride is COc1cccc(CCNC(=O)CCC(=O)O)c1.Cl.
What is the InChIKey of 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride?
The InChIKey is OKIULBWYBDINNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.ClH/c1-18-11-4-2-3-10(9-11)7-8-14-12(15)5-6-13(16)17;/h2-4,9H,5-8H2,1H3,(H,14,15)(H,16,17);1H.
What are the key properties of 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride?
4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride has a molecular weight of 287.74 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxyphenyl)ethylamino]-4-oxobutanoic acid;hydrochloride is sourced from PubChem (CID 170649983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).