2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid

C18H21NO5 — CID 119219236

IUPAC2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid
SMILESCCCCOCC(=O)Nc1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C18H21NO5/c1-2-3-10-23-11-17(20)19-15-8-9-16(24-12-18(21)22)14-7-5-4-6-13(14)15/h4-9H,2-3,10-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyDFMPOYKWYIIFSH-UHFFFAOYSA-N
MW331.37 g/mol
LogP3.06
Rot. Bonds9

About 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid

2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid (PubChem CID 119219236) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid
PubChem CID119219236
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Name2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid
SMILESCCCCOCC(=O)Nc1ccc(OCC(=O)O)c2ccccc12
InChIInChI=1S/C18H21NO5/c1-2-3-10-23-11-17(20)19-15-8-9-16(24-12-18(21)22)14-7-5-4-6-13(14)15/h4-9H,2-3,10-12H2,1H3,(H,19,20)(H,21,22)
InChIKeyDFMPOYKWYIIFSH-UHFFFAOYSA-N
XLogP3.06
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 53.06
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

2-[4-[(2-pentoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid
CID 119219204
2-[4-[(2-butan-2-yloxyacetyl)amino]naphthalen-1-yl]oxyacetic acid
CID 120522294
2-[4-[3-(2-methoxyethoxy)propanoylamino]naphthalen-1-yl]oxyacetic acid
CID 119219278
2-[4-(3-propan-2-yloxypropanoylamino)naphthalen-1-yl]oxyacetic acid
CID 119219213
2-[4-(2-butylsulfanylpropanoylamino)naphthalen-1-yl]oxyacetic acid
CID 119219227
2-[4-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]naphthalen-1-yl]oxyacetic acid
CID 119219249
2-[4-[3-(5-methyloxolan-2-yl)propanoylamino]naphthalen-1-yl]oxyacetic acid
CID 119219265
2-[4-[[2-(3-cyclopentylpropanoylamino)acetyl]amino]naphthalen-1-yl]oxyacetic acid
CID 119219296
methyl 2-[4-[[2-(methylamino)acetyl]amino]naphthalen-1-yl]oxyacetate
CID 119811908
2-[4-(cyclohex-3-ene-1-carbonylamino)naphthalen-1-yl]oxyacetic acid
CID 119219199
N-(5-hydroxynaphthalen-1-yl)-2-propoxyacetamide
CID 107941689
1,4-dibutoxynaphthalene
CID 22016411

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid?
The IUPAC name of 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid (CID 119219236) is 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid.
What is the SMILES notation for 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid?
The canonical SMILES for 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid is CCCCOCC(=O)Nc1ccc(OCC(=O)O)c2ccccc12.
What is the InChIKey of 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid?
The InChIKey is DFMPOYKWYIIFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-2-3-10-23-11-17(20)19-15-8-9-16(24-12-18(21)22)14-7-5-4-6-13(14)15/h4-9H,2-3,10-12H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid?
2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid has a molecular weight of 331.37 g/mol, XLogP of 3.06, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butoxyacetyl)amino]naphthalen-1-yl]oxyacetic acid is sourced from PubChem (CID 119219236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).