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

C22H23NO4 — CID 15525793

IUPAC3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C22H23NO4/c1-2-3-14-27-22-18(20(25)21(22)26)23-17(15-10-6-4-7-11-15)19(24)16-12-8-5-9-13-16/h4-13,17,19,23-24H,2-3,14H2,1H3/t17-,19+/m1/s1
InChIKeyPIGPUMUQSKQGKB-MJGOQNOKSA-N
MW365.43 g/mol
LogP3.35
Rot. Bonds9

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

3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 15525793) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID15525793
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCCCCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O
InChIInChI=1S/C22H23NO4/c1-2-3-14-27-22-18(20(25)21(22)26)23-17(15-10-6-4-7-11-15)19(24)16-12-8-5-9-13-16/h4-13,17,19,23-24H,2-3,14H2,1H3/t17-,19+/m1/s1
InChIKeyPIGPUMUQSKQGKB-MJGOQNOKSA-N
XLogP3.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
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-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536681
3-[(1-Hydroxy-3-phenylpropan-2-yl)amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 90665606
3-ethoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 15525791
3-ethoxy-4-[(2S)-2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
CID 15536680
3-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]-4-phenylmethoxycyclobut-3-ene-1,2-dione
CID 101140108
3-Ethoxy-4-[(1'R,2'S)-(2'-hydroxy-1',2'-diphenyl)ethylamino]-3-cyclobutene-1,2-dione
CID 139057585
3-ethoxy-4-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]cyclobut-3-ene-1,2-dione
CID 14872885
3-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]-4-sulfanylcyclobut-3-ene-1,2-dione
CID 15525800
3-[[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]amino]-4-ethoxycyclobut-3-ene-1,2-dione
CID 21598009
1-[2-Hydroxy-3-[3-(1-piperidylmethyl)benzyloxy]propylamino]-2-ethoxy-cyclobutene-3,4-dione
CID 20207302
4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[(2-methoxy-3,4-dioxocyclobuten-1-yl)amino]butyl]-methylamino]methyl]benzonitrile
CID 57786528
4-hydroxy-2-methoxy-3-[[(1R)-1-phenylpropyl]amino]cyclobut-2-en-1-one
CID 142180738

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 15525793) is 3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is CCCCOc1c(N[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(=O)c1=O.
What is the InChIKey of 3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is PIGPUMUQSKQGKB-MJGOQNOKSA-N. The full InChI is InChI=1S/C22H23NO4/c1-2-3-14-27-22-18(20(25)21(22)26)23-17(15-10-6-4-7-11-15)19(24)16-12-8-5-9-13-16/h4-13,17,19,23-24H,2-3,14H2,1H3/t17-,19+/m1/s1.
What are the key properties of 3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 365.43 g/mol, XLogP of 3.35, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-4-[[(1R,2S)-2-hydroxy-1,2-diphenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 15525793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).