6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid

C15H21NO4 — CID 60872975

IUPAC6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
SMILESCCOc1cccc(CNC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-2-20-13-7-5-6-12(10-13)11-16-14(17)8-3-4-9-15(18)19/h5-7,10H,2-4,8-9,11H2,1H3,(H,16,17)(H,18,19)
InChIKeyJYVUAIOUUIFEGX-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.35
Rot. Bonds9

About 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid

6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid (PubChem CID 60872975) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid.

Molecular Properties

Compound Name6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
PubChem CID60872975
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid
SMILESCCOc1cccc(CNC(=O)CCCCC(=O)O)c1
InChIInChI=1S/C15H21NO4/c1-2-20-13-7-5-6-12(10-13)11-16-14(17)8-3-4-9-15(18)19/h5-7,10H,2-4,8-9,11H2,1H3,(H,16,17)(H,18,19)
InChIKeyJYVUAIOUUIFEGX-UHFFFAOYSA-N
XLogP2.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(3-ethoxyphenyl)methyl]pentanamide
CID 60872587
N-[(3-ethoxyphenyl)methyl]-4-hydroxybutanamide
CID 79191557
N-[(3-ethoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119714458
2-[2-[(3-ethoxyphenyl)methylamino]-2-oxoethyl]sulfanylacetic acid
CID 112685361
3-(tert-butylamino)-N-[(3-ethoxyphenyl)methyl]propanamide
CID 60872199
6-(3-ethoxyanilino)-6-oxohexanoic acid
CID 54866810
N-[(3-ethoxyphenyl)methyl]-3,3-diphenylpropanamide
CID 51606702
6-amino-N-[(3-ethoxyphenyl)methyl]-4,4-dimethylhexanamide
CID 65290667
6-[(3-hydroxyphenyl)methylamino]-6-oxohexanoic acid
CID 110483460
N-[(3-ethoxyphenyl)methyl]-2-(1,2,4-triazol-4-yl)acetamide
CID 166187909
N-benzyl-2-(3-ethoxyphenoxy)acetamide
CID 112977703
6-(benzylamino)-6-oxohexanoic acid
CID 43529432

Frequently Asked Questions

What is the IUPAC name of 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid?
The IUPAC name of 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid (CID 60872975) is 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid.
What is the SMILES notation for 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid?
The canonical SMILES for 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid is CCOc1cccc(CNC(=O)CCCCC(=O)O)c1.
What is the InChIKey of 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid?
The InChIKey is JYVUAIOUUIFEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-20-13-7-5-6-12(10-13)11-16-14(17)8-3-4-9-15(18)19/h5-7,10H,2-4,8-9,11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid?
6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid has a molecular weight of 279.34 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-ethoxyphenyl)methylamino]-6-oxohexanoic acid is sourced from PubChem (CID 60872975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).