2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione

C19H18N2O4 — CID 2903208

IUPAC2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H18N2O4/c1-25-13-6-4-5-12(11-13)21-17-16(20-9-10-22)18(23)14-7-2-3-8-15(14)19(17)24/h2-8,11,20-22H,9-10H2,1H3
InChIKeyBCSQWIMAINSPKX-UHFFFAOYSA-N
MW338.36 g/mol
LogP1.98
Rot. Bonds6

About 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione

2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione (PubChem CID 2903208) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione
PubChem CID2903208
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H18N2O4/c1-25-13-6-4-5-12(11-13)21-17-16(20-9-10-22)18(23)14-7-2-3-8-15(14)19(17)24/h2-8,11,20-22H,9-10H2,1H3
InChIKeyBCSQWIMAINSPKX-UHFFFAOYSA-N
XLogP1.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-Methoxyphenyl)amino]-2-piperidylnaphthalene-1,4-dione
CID 1389332
2-[(3-Hydroxyphenyl)amino]-3-(1-piperidinyl)naphthoquinone
CID 2850825
2-(4-Methoxyanilino)-1,4-naphthoquinone
CID 279008
N-(3-methoxyphenyl)-2-phenylbenzamide
CID 976228
2-(2-Methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
CID 1388836
N-(3-Methoxy-phenyl)-N-(1,3,4-trioxo-1,2,3,4-tetrahydro-isoquinolin-6-yl)-succinamide
CID 11654098
N-(4-ethoxyphenyl)-N-[3-(methylamino)-1,4-dioxonaphthalen-2-yl]acetamide
CID 155564777
3-[(3-Methoxyphenyl)amino]-1-(4-methylphenyl)-2-propen-1-one
CID 799451
3-[(2,5-Dimethoxyphenyl)amino]-1-phenyl-2-propen-1-one
CID 2291569
2-((4-Methoxyphenyl)amino)-3-methylnaphthalene-1,4-dione
CID 12485209
N-{3-[(4-methoxyphenyl)amino]-1,4-dioxo-1,4-dihydronaphthalen-2-yl}acetamide
CID 4919237
2-fluoro-N-(2-hydroxyethyl)-N-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]benzamide
CID 652662

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione?
The IUPAC name of 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione (CID 2903208) is 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione is COc1cccc(NC2=C(NCCO)C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione?
The InChIKey is BCSQWIMAINSPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-25-13-6-4-5-12(11-13)21-17-16(20-9-10-22)18(23)14-7-2-3-8-15(14)19(17)24/h2-8,11,20-22H,9-10H2,1H3.
What are the key properties of 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione?
2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione has a molecular weight of 338.36 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-3-(3-methoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 2903208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).