4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid

C19H29NO5 — CID 9151980

IUPAC4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCCCCOc1ccc(CCNC(=O)CCC(=O)O)cc1OCC
InChIInChI=1S/C19H29NO5/c1-3-5-6-13-25-16-8-7-15(14-17(16)24-4-2)11-12-20-18(21)9-10-19(22)23/h7-8,14H,3-6,9-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyOGQXBRYJPIVSCG-UHFFFAOYSA-N
MW351.44 g/mol
LogP3.18
Rot. Bonds13

About 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid

4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid (PubChem CID 9151980) has the molecular formula C19H29NO5 and a molecular weight of 351.44 g/mol. Its IUPAC name is 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
PubChem CID9151980
Molecular FormulaC19H29NO5
Molecular Weight351.44 g/mol
Exact Mass351.20
IUPAC Name4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid
SMILESCCCCCOc1ccc(CCNC(=O)CCC(=O)O)cc1OCC
InChIInChI=1S/C19H29NO5/c1-3-5-6-13-25-16-8-7-15(14-17(16)24-4-2)11-12-20-18(21)9-10-19(22)23/h7-8,14H,3-6,9-13H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyOGQXBRYJPIVSCG-UHFFFAOYSA-N
XLogP3.18
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(3-ethoxy-4-hydroxyphenyl)ethylamino]-4-oxobutanoic acid
CID 9151773
4-[2-(3-methoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoate
CID 9152045
1-butyl-3-[2-(3,4-diethoxyphenyl)ethyl]urea
CID 108888179
4-(3,4-dihexadecoxyphenyl)butanoic acid
CID 70560889
4-[2-[3,4-bis(phenylmethoxy)phenyl]ethylamino]-4-oxobutanoic acid;methanol
CID 164862986
2-(3-ethoxy-4-pentoxyphenyl)acetic acid
CID 7139429
3-(3,4-diethoxyphenyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 38001101
N-[2-(3,4-diethoxyphenyl)ethyl]-4-(4-methoxyphenoxy)butanamide
CID 26120273
3-(4-chlorophenyl)-N-[2-(3,4-diethoxyphenyl)ethyl]propanamide
CID 16574764
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 19221763
4-[2-(3-butoxyphenyl)ethylamino]-4-oxobutanoic acid
CID 22682317
N-[2-(3,4-diethoxyphenyl)ethyl]-2-methylsulfanylacetamide
CID 112763526

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid (CID 9151980) is 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid is CCCCCOc1ccc(CCNC(=O)CCC(=O)O)cc1OCC.
What is the InChIKey of 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid?
The InChIKey is OGQXBRYJPIVSCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO5/c1-3-5-6-13-25-16-8-7-15(14-17(16)24-4-2)11-12-20-18(21)9-10-19(22)23/h7-8,14H,3-6,9-13H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid?
4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid has a molecular weight of 351.44 g/mol, XLogP of 3.18, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethoxy-4-pentoxyphenyl)ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 9151980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).