3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione

C20H20N2O4 — CID 11995668

IUPAC3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCc1cc(Nc2c(NCc3cccc(OC)c3)c(=O)c2=O)ccc1O
InChIInChI=1S/C20H20N2O4/c1-3-13-10-14(7-8-16(13)23)22-18-17(19(24)20(18)25)21-11-12-5-4-6-15(9-12)26-2/h4-10,21-23H,3,11H2,1-2H3
InChIKeyMLFMBEDHBPIYNV-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.91
Rot. Bonds7

About 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione

3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (PubChem CID 11995668) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
PubChem CID11995668
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione
SMILESCCc1cc(Nc2c(NCc3cccc(OC)c3)c(=O)c2=O)ccc1O
InChIInChI=1S/C20H20N2O4/c1-3-13-10-14(7-8-16(13)23)22-18-17(19(24)20(18)25)21-11-12-5-4-6-15(9-12)26-2/h4-10,21-23H,3,11H2,1-2H3
InChIKeyMLFMBEDHBPIYNV-UHFFFAOYSA-N
XLogP2.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 135173403
N-[(3-methoxyphenyl)methyl]-4-methylaniline
CID 23255337
2-[(2-ethyl-6-methylanilino)methyl]-4-methoxyphenol
CID 60925001
N-[2-[3-[[[2-(3H-benzimidazol-5-ylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]phenoxy]ethyl]acetamide
CID 59807469
4-chloro-N-[(3-methoxyphenyl)methyl]aniline
CID 4681221
N-[(2-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 115598846
N-[(3-hydroxyphenyl)methyl]-2-(3-methoxyphenyl)acetamide
CID 47292082
3-ethoxy-4-(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2823065
N-[3-[(3-methoxyphenyl)methylamino]phenyl]propanamide
CID 28661894
N-[(3-methoxyphenyl)methyl]-3,4-dimethylaniline;oxalic acid
CID 17367859
1-(2-hydroxy-5-methoxyphenyl)-2-(3-methoxyphenyl)ethanone
CID 121242102

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione (CID 11995668) is 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is CCc1cc(Nc2c(NCc3cccc(OC)c3)c(=O)c2=O)ccc1O.
What is the InChIKey of 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is MLFMBEDHBPIYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-3-13-10-14(7-8-16(13)23)22-18-17(19(24)20(18)25)21-11-12-5-4-6-15(9-12)26-2/h4-10,21-23H,3,11H2,1-2H3.
What are the key properties of 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione?
3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 352.39 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4-hydroxyanilino)-4-[(3-methoxyphenyl)methylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11995668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).