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

C18H17N3O2 — CID 98298985

IUPAC3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(NCc2ccccn2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-12(13-7-3-2-4-8-13)21-16-15(17(22)18(16)23)20-11-14-9-5-6-10-19-14/h2-10,12,20-21H,11H2,1H3/t12-/m1/s1
InChIKeySFNZWHCHWRPYHE-GFCCVEGCSA-N
MW307.35 g/mol
LogP2.46
Rot. Bonds6

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

3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (PubChem CID 98298985) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
PubChem CID98298985
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(NCc2ccccn2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C18H17N3O2/c1-12(13-7-3-2-4-8-13)21-16-15(17(22)18(16)23)20-11-14-9-5-6-10-19-14/h2-10,12,20-21H,11H2,1H3/t12-/m1/s1
InChIKeySFNZWHCHWRPYHE-GFCCVEGCSA-N
XLogP2.46
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

3-(3,3-diphenylpropylamino)-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53368720
N'-(1-phenylethyl)-N-(pyridin-2-ylmethyl)oxamide
CID 3136532
2-N-(1-phenylethyl)-4-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112890680
2,2-dimethyl-N-(1-phenylethyl)-N'-(pyridin-2-ylmethyl)propanediamide
CID 108962105
6-phenyl-4-N-(1-phenylethyl)-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine
CID 112936948
3-phenyl-4-(1-phenylethylamino)cyclobut-3-ene-1,2-dione
CID 22550393
1-(4-bromophenyl)-N-(pyridin-2-ylmethyl)ethanamine
CID 43178958
N-(pyridin-2-ylmethyl)-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43195718
3-methyl-2-phenyl-N-(pyridin-2-ylmethyl)butan-1-amine
CID 103614627
3-[(5-methyl-1H-pyrazol-3-yl)amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
CID 25207351
4-[[3,4-dioxo-2-[[(1S)-1-phenylethyl]amino]cyclobuten-1-yl]amino]benzonitrile
CID 10852956
3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232521

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione (CID 98298985) is 3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(NCc2ccccn2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is SFNZWHCHWRPYHE-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-12(13-7-3-2-4-8-13)21-16-15(17(22)18(16)23)20-11-14-9-5-6-10-19-14/h2-10,12,20-21H,11H2,1H3/t12-/m1/s1.
What are the key properties of 3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione?
3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 307.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-phenylethyl]amino]-4-(pyridin-2-ylmethylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98298985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).