(3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione

C19H18N2O4 — CID 7325095

IUPAC(3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1cccc(N[C@@H]2C(=O)c3ccccc3C(=O)/C2=N\CCO)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/h2-8,11,17,21-22H,9-10H2,1H3/b20-16-/t17-/m0/s1
InChIKeyXFWVCLZGXVOTDY-IMGOXIFKSA-N
MW338.36 g/mol
LogP1.99
Rot. Bonds5

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

(3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione (PubChem CID 7325095) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione.

Molecular Properties

Compound Name(3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione
PubChem CID7325095
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione
SMILESCOc1cccc(N[C@@H]2C(=O)c3ccccc3C(=O)/C2=N\CCO)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/h2-8,11,17,21-22H,9-10H2,1H3/b20-16-/t17-/m0/s1
InChIKeyXFWVCLZGXVOTDY-IMGOXIFKSA-N
XLogP1.99
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-cyclohexylimino-3-(3-methoxyanilino)naphthalene-1,4-dione
CID 7266716
2-(3-methoxyanilino)-3-pyrrolidin-1-yl-2,3-dihydronaphthalene-1,4-dione
CID 137433196
N-(3-methoxyphenyl)-5-[2-[(3-methoxyphenyl)carbamoyl]-1,3-dioxoinden-5-yl]sulfonyl-1,3-dioxoindene-2-carboxamide
CID 163236456
2-hydroxy-N-(3-methoxyphenyl)ethanesulfonamide
CID 79026619
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
N-(3-methoxyphenyl)-2-[2-[(3-methoxyphenyl)sulfamoyl]phenyl]benzenesulfonamide
CID 122220853
(2S)-2-(1,3-dioxoisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
CID 679819
1-[4-(3-methoxyanilino)piperidin-1-yl]-2,2-diphenylethanone
CID 3570393
5-chloro-3-(3-methoxyanilino)-1,3-dihydroindol-2-one
CID 43196411
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-(3-methoxyanilino)oxane-3,5-diol
CID 155546825
2-[2-[di(propan-2-yl)amino]ethyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111026259
methane;N-(3-methoxyphenyl)acetamide
CID 161026095

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione?
The IUPAC name of (3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione (CID 7325095) is (3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione.
What is the SMILES notation for (3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione?
The canonical SMILES for (3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione is COc1cccc(N[C@@H]2C(=O)c3ccccc3C(=O)/C2=N\CCO)c1.
What is the InChIKey of (3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione?
The InChIKey is XFWVCLZGXVOTDY-IMGOXIFKSA-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/h2-8,11,17,21-22H,9-10H2,1H3/b20-16-/t17-/m0/s1.
What are the key properties of (3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione?
(3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione has a molecular weight of 338.36 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-hydroxyethylimino)-3-(3-methoxyanilino)naphthalene-1,4-dione is sourced from PubChem (CID 7325095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).