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

C22H24N2O3 — CID 101131489

IUPAC3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCCNc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C22H24N2O3/c1-2-3-14-23-18-19(22(27)21(18)26)24-17(15-10-6-4-7-11-15)20(25)16-12-8-5-9-13-16/h4-13,17,20,23-25H,2-3,14H2,1H3/t17-,20+/m1/s1
InChIKeyFOFAAHBPRYMFEF-XLIONFOSSA-N
MW364.45 g/mol
LogP3.38
Rot. Bonds9

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

3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 101131489) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID101131489
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCCNc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C22H24N2O3/c1-2-3-14-23-18-19(22(27)21(18)26)24-17(15-10-6-4-7-11-15)20(25)16-12-8-5-9-13-16/h4-13,17,20,23-25H,2-3,14H2,1H3/t17-,20+/m1/s1
InChIKeyFOFAAHBPRYMFEF-XLIONFOSSA-N
XLogP3.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(2-Hydroxy-2-phenylethyl)amino]-5,5-dimethylcyclohex-2-en-1-one
CID 3134425
N-methyl-1,2-diphenylethanolamine
CID 99708
2-({1-[Hydroxy(phenyl)methyl]butyl}amino)-1-phenyl-1-pentanol
CID 1726485
N-Isobutyl-1,2-diphenylethanolamine
CID 3036007
(1Z,4Z)-1,5-Bis [4-(methylaminoethanol)phenyl]-1,4-pentadiene-3-one (7)
CID 76401531
(1R,2S)-2-(2-aminoethylamino)-1,2-diphenylethanol
CID 90680249
2-(2-Aminoethylamino)-1,2-diphenylethanol
CID 327089
N-(2-hydroxy-1,2-diphenylethyl)acetamide
CID 5151076
2-(Benzylamino)-1-phenylpropan-1-ol--hydrogen chloride (1/1)
CID 41105
(1S,2R)-2-(Isopropylamino)-1,2-diphenylethanol
CID 688271
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

Frequently Asked Questions

What is the IUPAC name of 3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 101131489) is 3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is CCCCNc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is FOFAAHBPRYMFEF-XLIONFOSSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-2-3-14-23-18-19(22(27)21(18)26)24-17(15-10-6-4-7-11-15)20(25)16-12-8-5-9-13-16/h4-13,17,20,23-25H,2-3,14H2,1H3/t17-,20+/m1/s1.
What are the key properties of 3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 364.45 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylamino)-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 101131489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).