1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione

C24H44N6O2 — CID 167804840

IUPAC1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione
SMILESCN1CCN(CC2CCN(C(=O)C(=O)N3CCC(CN4CCN(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C24H44N6O2/c1-25-11-15-27(16-12-25)19-21-3-7-29(8-4-21)23(31)24(32)30-9-5-22(6-10-30)20-28-17-13-26(2)14-18-28/h21-22H,3-20H2,1-2H3
InChIKeyMHLNVIKTKKCORZ-UHFFFAOYSA-N
MW448.66 g/mol
LogP-0.04
Rot. Bonds4

About 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione

1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione (PubChem CID 167804840) has the molecular formula C24H44N6O2 and a molecular weight of 448.66 g/mol. Its IUPAC name is 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione
PubChem CID167804840
Molecular FormulaC24H44N6O2
Molecular Weight448.66 g/mol
Exact Mass448.35
IUPAC Name1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione
SMILESCN1CCN(CC2CCN(C(=O)C(=O)N3CCC(CN4CCN(C)CC4)CC3)CC2)CC1
InChIInChI=1S/C24H44N6O2/c1-25-11-15-27(16-12-25)19-21-3-7-29(8-4-21)23(31)24(32)30-9-5-22(6-10-30)20-28-17-13-26(2)14-18-28/h21-22H,3-20H2,1-2H3
InChIKeyMHLNVIKTKKCORZ-UHFFFAOYSA-N
XLogP-0.04
TPSA53.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
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 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione (CID 167804840) is 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione is CN1CCN(CC2CCN(C(=O)C(=O)N3CCC(CN4CCN(C)CC4)CC3)CC2)CC1.
What is the InChIKey of 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione?
The InChIKey is MHLNVIKTKKCORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N6O2/c1-25-11-15-27(16-12-25)19-21-3-7-29(8-4-21)23(31)24(32)30-9-5-22(6-10-30)20-28-17-13-26(2)14-18-28/h21-22H,3-20H2,1-2H3.
What are the key properties of 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione?
1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione has a molecular weight of 448.66 g/mol, XLogP of -0.04, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 167804840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).