3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione

C25H22N2O3 — CID 101131490

IUPAC3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1=O
InChIInChI=1S/C25H22N2O3/c28-23(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)27-22-21(24(29)25(22)30)26-16-17-10-4-1-5-11-17/h1-15,20,23,26-28H,16H2/t20-,23+/m1/s1
InChIKeyFRRKYVLXNKMFAO-OFNKIYASSA-N
MW398.46 g/mol
LogP3.78
Rot. Bonds8

About 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione

3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 101131490) has the molecular formula C25H22N2O3 and a molecular weight of 398.46 g/mol. Its IUPAC name is 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID101131490
Molecular FormulaC25H22N2O3
Molecular Weight398.46 g/mol
Exact Mass398.16
IUPAC Name3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESO=c1c(NCc2ccccc2)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1=O
InChIInChI=1S/C25H22N2O3/c28-23(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)27-22-21(24(29)25(22)30)26-16-17-10-4-1-5-11-17/h1-15,20,23,26-28H,16H2/t20-,23+/m1/s1
InChIKeyFRRKYVLXNKMFAO-OFNKIYASSA-N
XLogP3.78
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

2-(Benzylamino)-1,2-diphenylethanol
CID 222507
2-[2-(Benzylamino)ethylamino]-1,2-diphenylethanol
CID 236822
(1R,2S)-N-Benzyl-2-amino-1,2-diphenylethanol
CID 2756608
2-(Cyclohexylamino)-1,2-diphenylethanol
CID 411968
2,5-bis[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]cyclohexa-2,5-diene-1,4-dione
CID 5468298
(1S,2S)-2-[2-[[(1S,2S)-2-hydroxy-1,2-diphenylethyl]amino]ethylamino]-1,2-diphenylethanol
CID 90680251
(1S,2S)-2-(3-aminopropylamino)-1,2-diphenylethanol
CID 90680255
(1S,2S)-2-(4-aminobutylamino)-1,2-diphenylethanol
CID 90680262
1-Phenyl-2-[(4-phenylphenyl)methylamino]propan-1-ol
CID 4727896
2,5-Bis((2-hydroxy-1-methyl-2-phenylethyl)amino)benzo-1,4-quinone
CID 495782
(1S,2R)-N-Benzyl-2-amino-1,2-diphenylethanol
CID 7145186
2-((4-Aminobutyl)amino)-1,2-diphenylethanol
CID 326923

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 101131490) is 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is O=c1c(NCc2ccccc2)c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c1=O.
What is the InChIKey of 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is FRRKYVLXNKMFAO-OFNKIYASSA-N. The full InChI is InChI=1S/C25H22N2O3/c28-23(19-14-8-3-9-15-19)20(18-12-6-2-7-13-18)27-22-21(24(29)25(22)30)26-16-17-10-4-1-5-11-17/h1-15,20,23,26-28H,16H2/t20-,23+/m1/s1.
What are the key properties of 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 398.46 g/mol, XLogP of 3.78, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101131490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).