3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

C18H17N3O2 — CID 25207516

IUPAC3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(N(C)c2ccncc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-12(13-6-4-3-5-7-13)20-15-16(18(23)17(15)22)21(2)14-8-10-19-11-9-14/h3-12,20H,1-2H3/t12-/m1/s1
InChIKeyKXRUGBLLVWDJAY-GFCCVEGCSA-N
MW307.35 g/mol
LogP2.62
Rot. Bonds5

About 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione

3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 25207516) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID25207516
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(N(C)c2ccncc2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-12(13-6-4-3-5-7-13)20-15-16(18(23)17(15)22)21(2)14-8-10-19-11-9-14/h3-12,20H,1-2H3/t12-/m1/s1
InChIKeyKXRUGBLLVWDJAY-GFCCVEGCSA-N
XLogP2.62
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione with MolForge

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Related Compounds

MS 857
CID 129517
3-(((1R)-1-phenylethyl)amino)-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
CID 15295578
3-(4-tert-butylphenyl)-N-4-pyridinylacrylamide
CID 898426
5,8-Quinolinedione, 6-((3-dibutylamino)propyl)amino-
CID 99151
2-(4-Amino-2,3-dimethylpyridin-1-ium-1-yl)-1-phenylethanone bromide
CID 16192904
(Phenylalaninyl-prolinyl)-(2-(pyridin-4-ylamino)-ethyl)-amine
CID 23586040
3-acetamido-3-phenyl-N-(pyridin-4-ylmethyl)propanamide
CID 24819620
5,5-Dimethyl-3-(pyridin-4-ylmethylamino)cyclohex-2-en-1-one
CID 658329
5,5-Dimethyl-3-[(3-pyridinylmethyl)amino]-2-cyclohexen-1-one
CID 2837108
2,5-Bis[6-[ethyl(pyridin-3-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23625038
2,5-Bis[6-[ethyl(pyridin-4-ylmethyl)amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23626289
2-{[3,4-Dioxo-2-(pyridin-4-ylamino)cyclobut-1-en-1-yl]amino}-2-phenylacetamide
CID 25206064

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 25207516) is 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(N(C)c2ccncc2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is KXRUGBLLVWDJAY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12(13-6-4-3-5-7-13)20-15-16(18(23)17(15)22)21(2)14-8-10-19-11-9-14/h3-12,20H,1-2H3/t12-/m1/s1.
What are the key properties of 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 307.35 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyridin-4-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25207516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).