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

C17H21N3O2 — CID 25207355

IUPAC3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C1CCCCC1
InChIInChI=1S/C17H21N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h7-12,19H,2-6H2,1H3,(H,18,20)/t11-/m1/s1
InChIKeyKBRJIBFRLFVYJL-LLVKDONJSA-N
MW299.37 g/mol
LogP2.80
Rot. Bonds5

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

3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (PubChem CID 25207355) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
PubChem CID25207355
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C1CCCCC1
InChIInChI=1S/C17H21N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h7-12,19H,2-6H2,1H3,(H,18,20)/t11-/m1/s1
InChIKeyKBRJIBFRLFVYJL-LLVKDONJSA-N
XLogP2.80
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione (CID 25207355) is 3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccncc2)c(=O)c1=O)C1CCCCC1.
What is the InChIKey of 3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is KBRJIBFRLFVYJL-LLVKDONJSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-11(12-5-3-2-4-6-12)19-14-15(17(22)16(14)21)20-13-7-9-18-10-8-13/h7-12,19H,2-6H2,1H3,(H,18,20)/t11-/m1/s1.
What are the key properties of 3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione?
3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 299.37 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-cyclohexylethyl]amino]-4-(pyridin-4-ylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 25207355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).