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

C24H21N3O3 — CID 44575124

IUPAC3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCOc1cccc(-c2cc(Nc3c(N[C@H](C)c4ccccc4)c(=O)c3=O)ccn2)c1
InChIInChI=1S/C24H21N3O3/c1-15(16-7-4-3-5-8-16)26-21-22(24(29)23(21)28)27-18-11-12-25-20(14-18)17-9-6-10-19(13-17)30-2/h3-15,26H,1-2H3,(H,25,27)/t15-/m1/s1
InChIKeyNQDNWDAHTHBILR-OAHLLOKOSA-N
MW399.45 g/mol
LogP4.27
Rot. Bonds7

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

3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 44575124) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID44575124
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESCOc1cccc(-c2cc(Nc3c(N[C@H](C)c4ccccc4)c(=O)c3=O)ccn2)c1
InChIInChI=1S/C24H21N3O3/c1-15(16-7-4-3-5-8-16)26-21-22(24(29)23(21)28)27-18-11-12-25-20(14-18)17-9-6-10-19(13-17)30-2/h3-15,26H,1-2H3,(H,25,27)/t15-/m1/s1
InChIKeyNQDNWDAHTHBILR-OAHLLOKOSA-N
XLogP4.27
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

3-[[2-[4-(hydroxymethyl)phenyl]-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 87659261
3-[(2-morpholin-4-yl-4-pyridinyl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 25207518
3,4-bis(3-methoxyanilino)cyclobut-3-ene-1,2-dione
CID 2824412
6-(3-methoxyphenyl)-2-methyl-N-(1-phenylethyl)pyrimidin-4-amine
CID 175167535
4-(3-methoxyanilino)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109210708
(2R)-N-[6-(3-methoxyphenyl)pyrimidin-4-yl]-2-phenylpropanamide
CID 174623305
3-[1-[4-(3-aminophenyl)phenyl]ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87658887
3-[1-(3-fluorophenyl)ethylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 87659149
2-chloro-N-[1-(3-methoxyphenyl)ethyl]-4-methylpyridin-3-amine
CID 65483939
3-(3-methoxyanilino)-4-(methylamino)cyclobut-3-ene-1,2-dione
CID 135173403
3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 22550393
4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10852956

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 44575124) is 3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is COc1cccc(-c2cc(Nc3c(N[C@H](C)c4ccccc4)c(=O)c3=O)ccn2)c1.
What is the InChIKey of 3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is NQDNWDAHTHBILR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-15(16-7-4-3-5-8-16)26-21-22(24(29)23(21)28)27-18-11-12-25-20(14-18)17-9-6-10-19(13-17)30-2/h3-15,26H,1-2H3,(H,25,27)/t15-/m1/s1.
What are the key properties of 3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 399.45 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxyphenyl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44575124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).