2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid

C17H25NO4 — CID 120529071

IUPAC2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
SMILESCCC(CC)CC(=O)NCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-3-13(4-2)11-16(19)18-10-9-14-5-7-15(8-6-14)22-12-17(20)21/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZAFQRPMDPSPPES-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.63
Rot. Bonds10

About 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid

2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid (PubChem CID 120529071) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
PubChem CID120529071
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid
SMILESCCC(CC)CC(=O)NCCc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C17H25NO4/c1-3-13(4-2)11-16(19)18-10-9-14-5-7-15(8-6-14)22-12-17(20)21/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyZAFQRPMDPSPPES-UHFFFAOYSA-N
XLogP2.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[2-(2,3-dimethylpentanoylamino)ethyl]phenoxy]acetic acid
CID 120529051
2-[4-[2-[3-(4-methoxyphenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255722
2-[4-[2-(3-methoxypropanoylamino)ethyl]phenoxy]acetic acid
CID 119255509
2-[4-[2-(methylamino)ethyl]phenoxy]acetic acid
CID 22961946
3-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]pentanoic acid
CID 81065749
2-[4-(2-ethylbutyl)phenoxy]acetic acid
CID 70838941
N-[2-(4-ethoxyphenyl)ethyl]-3-methylbutanamide
CID 110788101
2-[4-[2-[3-(3-fluorophenyl)butanoylamino]ethyl]phenoxy]acetic acid
CID 119255461
2-[4-[2-[3-(2,4-difluorophenyl)butanoylamino]ethyl]phenoxy]acetic acid
CID 120529005
2-[4-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]phenoxy]acetic acid
CID 119255572
2-[4-[2-[[2-(2,4,6-trimethylphenyl)acetyl]amino]ethyl]phenoxy]acetic acid
CID 120528979
2-[4-[2-[2-(2-fluorophenoxy)butanoylamino]ethyl]phenoxy]acetic acid
CID 119255707

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid (CID 120529071) is 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid is CCC(CC)CC(=O)NCCc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid?
The InChIKey is ZAFQRPMDPSPPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-3-13(4-2)11-16(19)18-10-9-14-5-7-15(8-6-14)22-12-17(20)21/h5-8,13H,3-4,9-12H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid?
2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid has a molecular weight of 307.39 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(3-ethylpentanoylamino)ethyl]phenoxy]acetic acid is sourced from PubChem (CID 120529071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).