3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione

C18H17N3O3 — CID 53369414

IUPAC3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(CNc2c(NCc3ccncc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H17N3O3/c1-24-14-4-2-12(3-5-14)10-20-15-16(18(23)17(15)22)21-11-13-6-8-19-9-7-13/h2-9,20-21H,10-11H2,1H3
InChIKeyAOMAVZVOTGDDKX-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.91
Rot. Bonds7

About 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione

3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53369414) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53369414
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(CNc2c(NCc3ccncc3)c(=O)c2=O)cc1
InChIInChI=1S/C18H17N3O3/c1-24-14-4-2-12(3-5-14)10-20-15-16(18(23)17(15)22)21-11-13-6-8-19-9-7-13/h2-9,20-21H,10-11H2,1H3
InChIKeyAOMAVZVOTGDDKX-UHFFFAOYSA-N
XLogP1.91
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369379
3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 134333721
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrobromide
CID 156593877
3-[(4-phenoxyphenyl)methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132425
3-[[4-(4-chlorophenoxy)phenyl]methylamino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 23132428
3-[(4-chlorophenyl)methylamino]-4-(4-methoxyphenyl)cyclobut-3-ene-1,2-dione
CID 22550631
3-[(4-methoxyphenyl)methylamino]-4-[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methylamino]cyclobut-3-ene-1,2-dione
CID 155708382
3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53368407
6-N-[(4-methoxyphenyl)methyl]-2-phenyl-4-N-(pyridin-4-ylmethyl)pyrimidine-4,6-diamine
CID 112881287
N-[(4-methoxyphenyl)methyl]-5-(pyridin-4-ylmethylamino)pyridine-2-carboxamide
CID 109190359
3,4-bis[(4-methylphenyl)methylamino]cyclobut-3-ene-1,2-dione
CID 155941627
4-N-[2-(4-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893825

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53369414) is 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is COc1ccc(CNc2c(NCc3ccncc3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is AOMAVZVOTGDDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-24-14-4-2-12(3-5-14)10-20-15-16(18(23)17(15)22)21-11-13-6-8-19-9-7-13/h2-9,20-21H,10-11H2,1H3.
What are the key properties of 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 323.35 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53369414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).