3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione

C19H18N2O4 — CID 11997156

IUPAC3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(N[C@@H](C)c3cccc(O)c3)c(=O)c2=O)ccc1O
InChIInChI=1S/C19H18N2O4/c1-10-8-13(6-7-15(10)23)21-17-16(18(24)19(17)25)20-11(2)12-4-3-5-14(22)9-12/h3-9,11,20-23H,1-2H3/t11-/m0/s1
InChIKeyKNKACFPVPONSJT-NSHDSACASA-N
MW338.36 g/mol
LogP2.92
Rot. Bonds5

About 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione

3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 11997156) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID11997156
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1cc(Nc2c(N[C@@H](C)c3cccc(O)c3)c(=O)c2=O)ccc1O
InChIInChI=1S/C19H18N2O4/c1-10-8-13(6-7-15(10)23)21-17-16(18(24)19(17)25)20-11(2)12-4-3-5-14(22)9-12/h3-9,11,20-23H,1-2H3/t11-/m0/s1
InChIKeyKNKACFPVPONSJT-NSHDSACASA-N
XLogP2.92
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.92
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione (CID 11997156) is 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione is Cc1cc(Nc2c(N[C@@H](C)c3cccc(O)c3)c(=O)c2=O)ccc1O.
What is the InChIKey of 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is KNKACFPVPONSJT-NSHDSACASA-N. The full InChI is InChI=1S/C19H18N2O4/c1-10-8-13(6-7-15(10)23)21-17-16(18(24)19(17)25)20-11(2)12-4-3-5-14(22)9-12/h3-9,11,20-23H,1-2H3/t11-/m0/s1.
What are the key properties of 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 338.36 g/mol, XLogP of 2.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11997156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).