3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione

C22H42N4O2 — CID 90665618

IUPAC3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCCC(C)Nc1c(NC(C)CCCN(CC)CC)c(=O)c1=O
InChIInChI=1S/C22H42N4O2/c1-7-25(8-2)15-11-13-17(5)23-19-20(22(28)21(19)27)24-18(6)14-12-16-26(9-3)10-4/h17-18,23-24H,7-16H2,1-6H3
InChIKeyDUMPTKHXGWYDCR-UHFFFAOYSA-N
MW394.60 g/mol
LogP3.13
Rot. Bonds16

About 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione

3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione (PubChem CID 90665618) has the molecular formula C22H42N4O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione
PubChem CID90665618
Molecular FormulaC22H42N4O2
Molecular Weight394.60 g/mol
Exact Mass394.33
IUPAC Name3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione
SMILESCCN(CC)CCCC(C)Nc1c(NC(C)CCCN(CC)CC)c(=O)c1=O
InChIInChI=1S/C22H42N4O2/c1-7-25(8-2)15-11-13-17(5)23-19-20(22(28)21(19)27)24-18(6)14-12-16-26(9-3)10-4/h17-18,23-24H,7-16H2,1-6H3
InChIKeyDUMPTKHXGWYDCR-UHFFFAOYSA-N
XLogP3.13
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.60
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione (CID 90665618) is 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione is CCN(CC)CCCC(C)Nc1c(NC(C)CCCN(CC)CC)c(=O)c1=O.
What is the InChIKey of 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione?
The InChIKey is DUMPTKHXGWYDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O2/c1-7-25(8-2)15-11-13-17(5)23-19-20(22(28)21(19)27)24-18(6)14-12-16-26(9-3)10-4/h17-18,23-24H,7-16H2,1-6H3.
What are the key properties of 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione?
3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione has a molecular weight of 394.60 g/mol, XLogP of 3.13, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis[5-(diethylamino)pentan-2-ylamino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 90665618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).