3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione

C21H22N2O5 — CID 11997310

IUPAC3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(O)c1cc(Nc2c(N[C@H](C)c3cccc(O)c3)c(=O)c2=O)ccc1O
InChIInChI=1S/C21H22N2O5/c1-3-16(25)15-10-13(7-8-17(15)26)23-19-18(20(27)21(19)28)22-11(2)12-5-4-6-14(24)9-12/h4-11,16,22-26H,3H2,1-2H3/t11-,16?/m1/s1
InChIKeyAWUZVFKLAHEMCT-ZVDHGWRTSA-N
MW382.42 g/mol
LogP3.05
Rot. Bonds7

About 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione

3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 11997310) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID11997310
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCC(O)c1cc(Nc2c(N[C@H](C)c3cccc(O)c3)c(=O)c2=O)ccc1O
InChIInChI=1S/C21H22N2O5/c1-3-16(25)15-10-13(7-8-17(15)26)23-19-18(20(27)21(19)28)22-11(2)12-5-4-6-14(24)9-12/h4-11,16,22-26H,3H2,1-2H3/t11-,16?/m1/s1
InChIKeyAWUZVFKLAHEMCT-ZVDHGWRTSA-N
XLogP3.05
TPSA118.89 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-hydroxy-3-methylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 11997156
2-hydroxy-5-[[2-[1-(3-hydroxyphenyl)ethylamino]-3,4-dioxocyclobuten-1-yl]amino]benzenesulfonamide
CID 73173469
3-(4-hydroxy-3-isoquinolin-1-ylanilino)-4-[[(1S)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 135458337
2-fluoro-4-[1-(3-hydroxyphenyl)ethylamino]phenol
CID 64793713
N-[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]-2-piperidin-1-ylacetamide
CID 11950223
3-[1-(4-butylanilino)ethyl]phenol
CID 43110475
3-[1-(2,6-dibromoanilino)ethyl]phenol
CID 107597330
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659149
tert-butyl N-[2-[[5-[[2-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-1H-indazol-3-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 11949884
2-[4-[1-(3-hydroxyphenyl)ethylamino]phenyl]-N-methylacetamide
CID 43714113
3-[1-(4-methylsulfanylanilino)ethyl]phenol
CID 43192285
1-[4-[1-(3-hydroxyphenyl)ethylamino]phenyl]-3-methylurea
CID 43744418

Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione (CID 11997310) is 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione is CCC(O)c1cc(Nc2c(N[C@H](C)c3cccc(O)c3)c(=O)c2=O)ccc1O.
What is the InChIKey of 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is AWUZVFKLAHEMCT-ZVDHGWRTSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-3-16(25)15-10-13(7-8-17(15)26)23-19-18(20(27)21(19)28)22-11(2)12-5-4-6-14(24)9-12/h4-11,16,22-26H,3H2,1-2H3/t11-,16?/m1/s1.
What are the key properties of 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione?
3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 382.42 g/mol, XLogP of 3.05, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-3-(1-hydroxypropyl)anilino]-4-[[(1R)-1-(3-hydroxyphenyl)ethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 11997310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).