3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione

C23H19N3O2 — CID 44575072

IUPAC3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(-c3ccccc3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C23H19N3O2/c1-15(16-8-4-2-5-9-16)25-20-21(23(28)22(20)27)26-18-12-13-24-19(14-18)17-10-6-3-7-11-17/h2-15,25H,1H3,(H,24,26)/t15-/m1/s1
InChIKeyKDSILWKEQMVTNF-OAHLLOKOSA-N
MW369.42 g/mol
LogP4.26
Rot. Bonds6

About 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione (PubChem CID 44575072) has the molecular formula C23H19N3O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione
PubChem CID44575072
Molecular FormulaC23H19N3O2
Molecular Weight369.42 g/mol
Exact Mass369.15
IUPAC Name3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(-c3ccccc3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C23H19N3O2/c1-15(16-8-4-2-5-9-16)25-20-21(23(28)22(20)27)26-18-12-13-24-19(14-18)17-10-6-3-7-11-17/h2-15,25H,1H3,(H,24,26)/t15-/m1/s1
InChIKeyKDSILWKEQMVTNF-OAHLLOKOSA-N
XLogP4.26
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
N-isopropyl-5,6-dip-tolylpyrazine-2-carboxamide
CID 44440708
2-{[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobut-1-en-1-yl]amino}-2-phenylacetamide
CID 25206064
3-{[(1R)-1-Phenylethyl]amino}-4-{[2-(pyrimidin-4-ylamino)pyridin-4-yl]amino}cyclobut-3-ene-1,2-dione
CID 44574422
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide
CID 66995873
3-(3-Methylbutan-2-ylamino)-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 71455862
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 71459559
3-[[(2S)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 71461302
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 71463028
11-(4-Pyridinyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
CID 302307
6-Pyridin-3-yl-5,6,8,9,10,11-hexahydrobenzo[b][1,4]benzodiazepin-7-one
CID 3586053
5-methyl-N-(1-methyl-3-phenylpropyl)-2-oxo-1,2-dihydro-1,6-naphthyridine-3-carboxamide
CID 6181377

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione (CID 44575072) is 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(-c3ccccc3)c2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
The InChIKey is KDSILWKEQMVTNF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H19N3O2/c1-15(16-8-4-2-5-9-16)25-20-21(23(28)22(20)27)26-18-12-13-24-19(14-18)17-10-6-3-7-11-17/h2-15,25H,1H3,(H,24,26)/t15-/m1/s1.
What are the key properties of 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione?
3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione has a molecular weight of 369.42 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-phenylethyl]amino]-4-[(2-phenyl-4-pyridinyl)amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44575072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).