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

C19H19N3O3 — CID 53369379

IUPAC3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(CCNc2c(NCc3ccncc3)c(=O)c2=O)cc1
InChIInChI=1S/C19H19N3O3/c1-25-15-4-2-13(3-5-15)8-11-21-16-17(19(24)18(16)23)22-12-14-6-9-20-10-7-14/h2-7,9-10,21-22H,8,11-12H2,1H3
InChIKeyJSAUSKPQOUZCBE-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.95
Rot. Bonds8

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

3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 53369379) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID53369379
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(CCNc2c(NCc3ccncc3)c(=O)c2=O)cc1
InChIInChI=1S/C19H19N3O3/c1-25-15-4-2-13(3-5-15)8-11-21-16-17(19(24)18(16)23)22-12-14-6-9-20-10-7-14/h2-7,9-10,21-22H,8,11-12H2,1H3
InChIKeyJSAUSKPQOUZCBE-UHFFFAOYSA-N
XLogP1.95
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.95
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-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414
4-N-[2-(4-methoxyphenyl)ethyl]-2-N-(pyridin-4-ylmethyl)pyrimidine-2,4-diamine
CID 112893825
N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 2272217
3-(methylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 134333721
3-(pyridin-4-ylamino)-4-(2-pyridin-4-ylethylamino)cyclobut-3-ene-1,2-dione
CID 87660171
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrobromide
CID 156593877
2-[2-(4-methoxyphenyl)ethylamino]-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135406996
3-[2-(2-hydroxyethylamino)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53368407
N-[2-(4-methoxyphenyl)ethyl]-5-(pyridin-4-ylmethylamino)pyrazine-2-carboxamide
CID 109283647
6-[2-(4-methoxyphenyl)ethylamino]-N-(pyridin-4-ylmethyl)pyridine-3-carboxamide
CID 109158114
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-6-(pyridin-4-ylmethylamino)pyrimidine-4-carboxamide
CID 109371210
6-N-[2-(4-methoxyphenyl)ethyl]-4-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860204

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 53369379) is 3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is COc1ccc(CCNc2c(NCc3ccncc3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is JSAUSKPQOUZCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-25-15-4-2-13(3-5-15)8-11-21-16-17(19(24)18(16)23)22-12-14-6-9-20-10-7-14/h2-7,9-10,21-22H,8,11-12H2,1H3.
What are the key properties of 3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 337.38 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 53369379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).