3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione

C18H18N4O2 — CID 162665632

IUPAC3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCN(C)c1ccc(Nc2c(NCc3ccccn3)c(=O)c2=O)cc1
InChIInChI=1S/C18H18N4O2/c1-22(2)14-8-6-12(7-9-14)21-16-15(17(23)18(16)24)20-11-13-5-3-4-10-19-13/h3-10,20-21H,11H2,1-2H3
InChIKeyHZHZEWMRDZZAEW-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.10
Rot. Bonds6

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

3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 162665632) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID162665632
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESCN(C)c1ccc(Nc2c(NCc3ccccn3)c(=O)c2=O)cc1
InChIInChI=1S/C18H18N4O2/c1-22(2)14-8-6-12(7-9-14)21-16-15(17(23)18(16)24)20-11-13-5-3-4-10-19-13/h3-10,20-21H,11H2,1-2H3
InChIKeyHZHZEWMRDZZAEW-UHFFFAOYSA-N
XLogP2.10
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2,6-Bis(2-pyridyl)-4(1H)-pyridone
CID 619353
3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
1-N,1-N-dimethyl-4-N-(pyridin-2-ylmethyl)benzene-1,4-diamine
CID 39247144
Caerulomycin H
CID 53484026
2-Methyl-1-phenylcarbamoylmethyl-pyridinium
CID 24746771
2,5-Bis[6-[ethyl(pyridin-2-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23626288
N'-phenyl-N-(pyridin-2-ylmethyl)oxamide
CID 3136536
1-[(4-Dimethylamino-phenylcarbamoyl)-methyl]-pyridinium
CID 24761114
3-(Tert-butylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10490577
3-(3,3-Dimethylbutan-2-ylamino)-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10564182
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-(pyridin-3-ylamino)cyclobut-3-ene-1,2-dione
CID 10635986
3-(Tert-butylamino)-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 15473468

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 162665632) is 3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is CN(C)c1ccc(Nc2c(NCc3ccccn3)c(=O)c2=O)cc1.
What is the InChIKey of 3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is HZHZEWMRDZZAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-22(2)14-8-6-12(7-9-14)21-16-15(17(23)18(16)24)20-11-13-5-3-4-10-19-13/h3-10,20-21H,11H2,1-2H3.
What are the key properties of 3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 322.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)anilino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 162665632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).