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

C15H25N3O2 — CID 51048963

IUPAC3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCNc1c(NC2CCCCC2)c(=O)c1=O
InChIInChI=1S/C15H25N3O2/c1-18(2)10-6-9-16-12-13(15(20)14(12)19)17-11-7-4-3-5-8-11/h11,16-17H,3-10H2,1-2H3
InChIKeyOQHQFCPIXVOYAH-UHFFFAOYSA-N
MW279.38 g/mol
LogP1.39
Rot. Bonds7

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

3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione (PubChem CID 51048963) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione
PubChem CID51048963
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione
SMILESCN(C)CCCNc1c(NC2CCCCC2)c(=O)c1=O
InChIInChI=1S/C15H25N3O2/c1-18(2)10-6-9-16-12-13(15(20)14(12)19)17-11-7-4-3-5-8-11/h11,16-17H,3-10H2,1-2H3
InChIKeyOQHQFCPIXVOYAH-UHFFFAOYSA-N
XLogP1.39
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione (CID 51048963) is 3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione is CN(C)CCCNc1c(NC2CCCCC2)c(=O)c1=O.
What is the InChIKey of 3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is OQHQFCPIXVOYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-18(2)10-6-9-16-12-13(15(20)14(12)19)17-11-7-4-3-5-8-11/h11,16-17H,3-10H2,1-2H3.
What are the key properties of 3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione?
3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 279.38 g/mol, XLogP of 1.39, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-4-[3-(dimethylamino)propylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 51048963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).