1-(4-methylpiperazin-1-yl)propan-2-one

C32H64N8O4 — CID 157373066

IUPAC1-(4-methylpiperazin-1-yl)propan-2-one
SMILESCC(=O)CN1CCN(C)CC1.CC(=O)CN1CCN(C)CC1.CC(=O)CN1CCN(C)CC1.CC(=O)CN1CCN(C)CC1
InChIInChI=1S/4C8H16N2O/c4*1-8(11)7-10-5-3-9(2)4-6-10/h4*3-7H2,1-2H3
InChIKeyBJZMFSSWZDKRQM-UHFFFAOYSA-N
MW624.92 g/mol
LogP-0.71
Rot. Bonds8

About 1-(4-methylpiperazin-1-yl)propan-2-one

1-(4-methylpiperazin-1-yl)propan-2-one (PubChem CID 157373066) has the molecular formula C32H64N8O4 and a molecular weight of 624.92 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)propan-2-one
PubChem CID157373066
Molecular FormulaC32H64N8O4
Molecular Weight624.92 g/mol
Exact Mass624.51
IUPAC Name1-(4-methylpiperazin-1-yl)propan-2-one
SMILESCC(=O)CN1CCN(C)CC1.CC(=O)CN1CCN(C)CC1.CC(=O)CN1CCN(C)CC1.CC(=O)CN1CCN(C)CC1
InChIInChI=1S/4C8H16N2O/c4*1-8(11)7-10-5-3-9(2)4-6-10/h4*3-7H2,1-2H3
InChIKeyBJZMFSSWZDKRQM-UHFFFAOYSA-N
XLogP-0.71
TPSA94.20 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.92
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)propan-2-one (CID 157373066) is 1-(4-methylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)propan-2-one is CC(=O)CN1CCN(C)CC1.CC(=O)CN1CCN(C)CC1.CC(=O)CN1CCN(C)CC1.CC(=O)CN1CCN(C)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)propan-2-one?
The InChIKey is BJZMFSSWZDKRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C8H16N2O/c4*1-8(11)7-10-5-3-9(2)4-6-10/h4*3-7H2,1-2H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)propan-2-one?
1-(4-methylpiperazin-1-yl)propan-2-one has a molecular weight of 624.92 g/mol, XLogP of -0.71, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 157373066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).