2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid

C15H21NO4 — CID 81317970

IUPAC2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid
SMILESCCOCCCC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C15H21NO4/c1-2-20-9-5-8-14(17)16-11-13-7-4-3-6-12(13)10-15(18)19/h3-4,6-7H,2,5,8-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyULYADULNUYQNNY-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.75
Rot. Bonds9

About 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid

2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid (PubChem CID 81317970) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid
PubChem CID81317970
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid
SMILESCCOCCCC(=O)NCc1ccccc1CC(=O)O
InChIInChI=1S/C15H21NO4/c1-2-20-9-5-8-14(17)16-11-13-7-4-3-6-12(13)10-15(18)19/h3-4,6-7H,2,5,8-11H2,1H3,(H,16,17)(H,18,19)
InChIKeyULYADULNUYQNNY-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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

2-[2-[(2-ethoxyethylcarbamoylamino)methyl]phenyl]acetic acid
CID 81317508
4-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]butanamide
CID 63308069
2-[2-[(4-aminopentanoylamino)methyl]phenyl]acetic acid
CID 81317700
4-ethoxy-N-phenylbutanamide
CID 112728021
N-[[2-[(tricosanoylamino)methyl]phenyl]methyl]tricosanamide
CID 101291084
N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide
CID 112728062
2-[2-(aminomethyl)phenyl]-N-(3-ethoxypropyl)acetamide
CID 81318083
N-benzyl-4-phenylmethoxybutanamide
CID 15396752
N-[(5-bromothiophen-2-yl)methyl]-4-ethoxybutanamide
CID 112728063
2-[2-[(1-ethoxypropan-2-ylcarbamoylamino)methyl]phenyl]acetic acid
CID 81311152
2-[2-[[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]methyl]phenyl]acetic acid
CID 115949291
N-benzyl-4-(2-ethoxyphenoxy)butanamide
CID 78774394

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid (CID 81317970) is 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid is CCOCCCC(=O)NCc1ccccc1CC(=O)O.
What is the InChIKey of 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid?
The InChIKey is ULYADULNUYQNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-2-20-9-5-8-14(17)16-11-13-7-4-3-6-12(13)10-15(18)19/h3-4,6-7H,2,5,8-11H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid?
2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 1.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxybutanoylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 81317970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).