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

C17H16N2O3 — CID 71964875

IUPAC3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](Nc1c(NCc2ccco2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C17H16N2O3/c1-11(12-6-3-2-4-7-12)19-15-14(16(20)17(15)21)18-10-13-8-5-9-22-13/h2-9,11,18-19H,10H2,1H3/t11-/m0/s1
InChIKeyCTNNOVYMRMNISS-NSHDSACASA-N
MW296.33 g/mol
LogP2.66
Rot. Bonds6

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

3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71964875) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71964875
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@H](Nc1c(NCc2ccco2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C17H16N2O3/c1-11(12-6-3-2-4-7-12)19-15-14(16(20)17(15)21)18-10-13-8-5-9-22-13/h2-9,11,18-19H,10H2,1H3/t11-/m0/s1
InChIKeyCTNNOVYMRMNISS-NSHDSACASA-N
XLogP2.66
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

N-(furan-2-ylmethyl)-N'-(1-phenylethyl)oxamide
CID 2851681
3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 98232772
3-(furan-2-ylmethylamino)-4-(2-methoxyethylamino)cyclobut-3-ene-1,2-dione
CID 53368502
3-[(2-chlorophenyl)methylamino]-4-(furan-2-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53370205
3-(furan-2-ylmethylamino)-4-[2-(2-methoxyphenyl)ethylamino]cyclobut-3-ene-1,2-dione
CID 53368651
N-(furan-2-ylmethyl)-1,1-diphenylmethanamine
CID 15830516
3-(furan-2-ylmethylamino)-4-(pyridin-3-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369783
4-(furan-2-ylmethylamino)-N-(1-phenylethyl)pyridine-2-carboxamide
CID 109209450
4-(furan-2-yl)-N-(1-phenylethyl)butan-2-amine
CID 43182410
N-(furan-2-ylmethyl)-2-methylsulfanylaniline
CID 43683353
1-(furan-2-ylmethyl)-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948927
N-(furan-2-ylmethyl)-2,2-diphenylethanamine
CID 103603203

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 71964875) is 3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is C[C@H](Nc1c(NCc2ccco2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is CTNNOVYMRMNISS-NSHDSACASA-N. The full InChI is InChI=1S/C17H16N2O3/c1-11(12-6-3-2-4-7-12)19-15-14(16(20)17(15)21)18-10-13-8-5-9-22-13/h2-9,11,18-19H,10H2,1H3/t11-/m0/s1.
What are the key properties of 3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 296.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-ylmethylamino)-4-[[(1S)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71964875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).