3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

C17H24N4O3 — CID 98231510

IUPAC3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(NC[C@H](c3ccco3)N(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C17H24N4O3/c1-19(2)12(13-5-4-10-24-13)11-18-14-15(17(23)16(14)22)21-8-6-20(3)7-9-21/h4-5,10,12,18H,6-9,11H2,1-3H3/t12-/m1/s1
InChIKeyUPYNLBOOAZYUTC-GFCCVEGCSA-N
MW332.40 g/mol
LogP0.34
Rot. Bonds6

About 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione

3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 98231510) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID98231510
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN1CCN(c2c(NC[C@H](c3ccco3)N(C)C)c(=O)c2=O)CC1
InChIInChI=1S/C17H24N4O3/c1-19(2)12(13-5-4-10-24-13)11-18-14-15(17(23)16(14)22)21-8-6-20(3)7-9-21/h4-5,10,12,18H,6-9,11H2,1-3H3/t12-/m1/s1
InChIKeyUPYNLBOOAZYUTC-GFCCVEGCSA-N
XLogP0.34
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-acetylpiperazin-1-yl)-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 98210424
3-[2-(dimethylamino)ethylamino]-4-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]cyclobut-3-ene-1,2-dione
CID 98232928
3-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369285
1-(furan-2-yl)-N,N-dimethyl-N'-[(1-methylpiperidin-4-yl)methyl]ethane-1,2-diamine
CID 62655967
3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione
CID 51044335
3-[[(2S)-2-hydroxypropyl]amino]-4-(4-phenylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 98300515
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]pyrrolidine-1-carboxamide
CID 122566101
3-[2-(2-methoxyphenyl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51043955
3-[[(2S)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]amino]-4-[4-(4-fluorophenyl)piperazin-1-yl]cyclobut-3-ene-1,2-dione
CID 98232553
3-[2-(dimethylamino)ethylamino]-4-[[2-(furan-2-yl)-2-morpholin-4-ylethyl]amino]cyclobut-3-ene-1,2-dione
CID 53369664
N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]piperidine-1-sulfonamide
CID 47149015
N'-(2,2-dimethylpropyl)-1-(furan-2-yl)-N,N-dimethylethane-1,2-diamine
CID 61323901

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 98231510) is 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is CN1CCN(c2c(NC[C@H](c3ccco3)N(C)C)c(=O)c2=O)CC1.
What is the InChIKey of 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is UPYNLBOOAZYUTC-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-19(2)12(13-5-4-10-24-13)11-18-14-15(17(23)16(14)22)21-8-6-20(3)7-9-21/h4-5,10,12,18H,6-9,11H2,1-3H3/t12-/m1/s1.
What are the key properties of 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 332.40 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 98231510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).