3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C17H15N3O3 — CID 162665089

IUPAC3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(NCc3ccccn3)c(=O)c2=O)cc1
InChIInChI=1S/C17H15N3O3/c1-23-13-7-5-11(6-8-13)20-15-14(16(21)17(15)22)19-10-12-4-2-3-9-18-12/h2-9,19-20H,10H2,1H3
InChIKeyUZYLGYYILPNSKI-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.04
Rot. Bonds6

About 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162665089) has the molecular formula C17H15N3O3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162665089
Molecular FormulaC17H15N3O3
Molecular Weight309.33 g/mol
Exact Mass309.11
IUPAC Name3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCOc1ccc(Nc2c(NCc3ccccn3)c(=O)c2=O)cc1
InChIInChI=1S/C17H15N3O3/c1-23-13-7-5-11(6-8-13)20-15-14(16(21)17(15)22)19-10-12-4-2-3-9-18-12/h2-9,19-20H,10H2,1H3
InChIKeyUZYLGYYILPNSKI-UHFFFAOYSA-N
XLogP2.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.04
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

N-(4-ethoxyphenyl)pyrazine-2-carboxamide
CID 862101
Pyrazine-2-carboxylic acid (4-trifluoromethoxy-phenyl)-amide
CID 1448426
N-(4-methoxyphenyl)-2-pyridinecarboxamide
CID 821516
1-(4-Methoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 846930
N-(4-Ethoxyphenyl)picolinamide
CID 904031
(4-Methoxy-phenyl)-pyridin-3-ylmethyl-amine
CID 742765
4-(4-Aminophenoxy)-N-methylpicolinamide
CID 16655129
5-Methyl-pyrazine-2-carboxylic acid (4-trifluoromethoxy-phenyl)-amide
CID 1448495
1-(4-Ethoxyphenyl)-3-(pyridin-2-ylmethyl)urea
CID 6465574
N-[4-(difluoromethoxy)phenyl]-2-[4-(dimethylamino)pyridin-1-ium-1-yl]acetamide chloride
CID 16241978
4-methoxy-N-[[6-[(4-methoxyanilino)methyl]-2-pyridinyl]methyl]aniline
CID 23539990
N-(4-methoxyphenyl)quinoxaline-2-carboxamide
CID 4416580

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162665089) is 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is COc1ccc(Nc2c(NCc3ccccn3)c(=O)c2=O)cc1.
What is the InChIKey of 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is UZYLGYYILPNSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3/c1-23-13-7-5-11(6-8-13)20-15-14(16(21)17(15)22)19-10-12-4-2-3-9-18-12/h2-9,19-20H,10H2,1H3.
What are the key properties of 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 309.33 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyanilino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162665089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).