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

C21H20N2O5 — CID 7149734

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C21H20N2O5/c1-23(2)14-9-7-13(8-10-14)22-19(25)12-28-21(27)17-11-18(24)15-5-3-4-6-16(15)20(17)26/h3-11,24,26H,12H2,1-2H3,(H,22,25)
InChIKeyYJCPTERKRFSSGU-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.11
Rot. Bonds5

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

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (PubChem CID 7149734) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
PubChem CID7149734
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)cc1
InChIInChI=1S/C21H20N2O5/c1-23(2)14-9-7-13(8-10-14)22-19(25)12-28-21(27)17-11-18(24)15-5-3-4-6-16(15)20(17)26/h3-11,24,26H,12H2,1-2H3,(H,22,25)
InChIKeyYJCPTERKRFSSGU-UHFFFAOYSA-N
XLogP3.11
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

[2-(4-ethoxycarbonylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553379
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23742067
[2-(2,6-dimethylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553298
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2503619
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228533
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-[methyl(phenyl)carbamoyl]benzoate
CID 16510879
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-ethylsulfonylbenzoate
CID 8855185
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228662
[2-(butylamino)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553014
[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7553384
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 8820589
[2-oxo-2-[[(2R)-pentan-2-yl]amino]ethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228519

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate (CID 7149734) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is CN(C)c1ccc(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
The InChIKey is YJCPTERKRFSSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-23(2)14-9-7-13(8-10-14)22-19(25)12-28-21(27)17-11-18(24)15-5-3-4-6-16(15)20(17)26/h3-11,24,26H,12H2,1-2H3,(H,22,25).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 7149734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).