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

C14H24N4O2 — CID 51048587

IUPAC3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCNc1c(N2CCN(C)CC2)c(=O)c1=O
InChIInChI=1S/C14H24N4O2/c1-16(2)6-4-5-15-11-12(14(20)13(11)19)18-9-7-17(3)8-10-18/h15H,4-10H2,1-3H3
InChIKeyDRHRQWLCRKMBFB-UHFFFAOYSA-N
MW280.37 g/mol
LogP-0.60
Rot. Bonds6

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

3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (PubChem CID 51048587) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
PubChem CID51048587
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Name3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCNc1c(N2CCN(C)CC2)c(=O)c1=O
InChIInChI=1S/C14H24N4O2/c1-16(2)6-4-5-15-11-12(14(20)13(11)19)18-9-7-17(3)8-10-18/h15H,4-10H2,1-3H3
InChIKeyDRHRQWLCRKMBFB-UHFFFAOYSA-N
XLogP-0.60
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
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-[3-(dimethylamino)propylamino]-4-(3-hydroxypropylamino)cyclobut-3-ene-1,2-dione
CID 51053401
3-(4-methylpiperazin-1-yl)-4-(2-phenoxyethylamino)cyclobut-3-ene-1,2-dione
CID 51044335
3-[2-(cyclohexen-1-yl)ethylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 51052598
3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione
CID 51048963
N-[3-(dimethylamino)propyl]-3-[4-(4-methylpiperazin-1-yl)anilino]propanamide
CID 109016992
4-N-[3-(dimethylamino)propyl]-6-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 112913561
N-[3-(dimethylamino)propyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 108995187
N,N-dimethyl-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 13330581
3-[3-(dimethylamino)propylamino]-4-[2-(5-methylpyrazol-1-yl)ethylamino]cyclobut-3-ene-1,2-dione
CID 51053138
3-(4-methylpiperazin-1-yl)-4-[(3-methyl-1-propylpyrazol-4-yl)methylamino]cyclobut-3-ene-1,2-dione
CID 51044295
3-[3-(dimethylamino)propylamino]-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 109017152

Frequently Asked Questions

What is the IUPAC name of 3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione (CID 51048587) is 3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is CN(C)CCCNc1c(N2CCN(C)CC2)c(=O)c1=O.
What is the InChIKey of 3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
The InChIKey is DRHRQWLCRKMBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-16(2)6-4-5-15-11-12(14(20)13(11)19)18-9-7-17(3)8-10-18/h15H,4-10H2,1-3H3.
What are the key properties of 3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione?
3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione has a molecular weight of 280.37 g/mol, XLogP of -0.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(dimethylamino)propylamino]-4-(4-methylpiperazin-1-yl)cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51048587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).