3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione

C12H21N3O3 — CID 51053401

IUPAC3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCNc1c(NCCCO)c(=O)c1=O
InChIInChI=1S/C12H21N3O3/c1-15(2)7-3-5-13-9-10(12(18)11(9)17)14-6-4-8-16/h13-14,16H,3-8H2,1-2H3
InChIKeyGJFJRTNKPWTXNE-UHFFFAOYSA-N
MW255.32 g/mol
LogP-0.56
Rot. Bonds9

About 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione

3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione (PubChem CID 51053401) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
PubChem CID51053401
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCNc1c(NCCCO)c(=O)c1=O
InChIInChI=1S/C12H21N3O3/c1-15(2)7-3-5-13-9-10(12(18)11(9)17)14-6-4-8-16/h13-14,16H,3-8H2,1-2H3
InChIKeyGJFJRTNKPWTXNE-UHFFFAOYSA-N
XLogP-0.56
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 5-0.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(dimethylamino)propylamino]-4-(2-hydroxyethylamino)cyclobut-3-ene-1,2-dione
CID 51053784
3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 51048963
3-[3-(dimethylamino)propylamino]-4-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 51052780
3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51048587
3-[3-[3-(butylamino)propyl-methylamino]propylamino]-4-[3-[3-[[2-[3-[3-(butylamino)propyl-methylamino]propylamino]-3,4-dioxocyclobuten-1-yl]amino]propyl-methylamino]propylamino]cyclobut-3-ene-1,2-dione
CID 166475063
3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 51053138
3-[2-(dimethylamino)ethylamino]-4-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]cyclobut-3-ene-1,2-dione
CID 53367667
3-tert-butyl-4-[3-[ethyl(methyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 146179851
3-tert-butyl-4-[3-[methyl(propyl)amino]propylamino]cyclobut-3-ene-1,2-dione
CID 153438716
3-(dimethylamino)propan-1-ol;ethane
CID 142056104
ethane;3-(methylamino)-4-[3-[[2-(methylamino)-3,4-dioxocyclobuten-1-yl]amino]propylamino]cyclobut-3-ene-1,2-dione
CID 163381157
N',N'-dimethyl-N-(2,4,6-tribromophenyl)propane-1,3-diamine
CID 114525073

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione (CID 51053401) is 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione is CN(C)CCCNc1c(NCCCO)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
The InChIKey is GJFJRTNKPWTXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-15(2)7-3-5-13-9-10(12(18)11(9)17)14-6-4-8-16/h13-14,16H,3-8H2,1-2H3.
What are the key properties of 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione has a molecular weight of 255.32 g/mol, XLogP of -0.56, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51053401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).