[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

C17H19NO5 — CID 7553014

IUPAC[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C17H19NO5/c1-2-3-8-18-15(20)10-23-17(22)13-9-14(19)11-6-4-5-7-12(11)16(13)21/h4-7,9,19,21H,2-3,8,10H2,1H3,(H,18,20)
InChIKeyIORCPPJNWWFAGA-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.32
Rot. Bonds6

About [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate

[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7553014) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7553014
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCCCCNC(=O)COC(=O)c1cc(O)c2ccccc2c1O
InChIInChI=1S/C17H19NO5/c1-2-3-8-18-15(20)10-23-17(22)13-9-14(19)11-6-4-5-7-12(11)16(13)21/h4-7,9,19,21H,2-3,8,10H2,1H3,(H,18,20)
InChIKeyIORCPPJNWWFAGA-UHFFFAOYSA-N
XLogP2.32
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(butylamino)-2-oxoethyl] 1-hydroxynaphthalene-2-carboxylate
CID 2558712
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228519
[2-(furan-2-ylmethylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228665
[2-(butylamino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578092
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
1,4-dihydroxy-N-octylnaphthalene-2-carboxamide
CID 139806223
[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553379
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228707
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7149734
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-(4-ethylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228493

Frequently Asked Questions

What is the IUPAC name of [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7553014) is [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is CCCCNC(=O)COC(=O)c1cc(O)c2ccccc2c1O.
What is the InChIKey of [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is IORCPPJNWWFAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-2-3-8-18-15(20)10-23-17(22)13-9-14(19)11-6-4-5-7-12(11)16(13)21/h4-7,9,19,21H,2-3,8,10H2,1H3,(H,18,20).
What are the key properties of [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7553014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).