methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate

C21H32N4O3 — CID 67706376

IUPACmethyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate
SMILESCCCC(=O)N1CCC(CC(=O)OC)(N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C21H32N4O3/c1-3-4-19(26)24-11-7-21(8-12-24,17-20(27)28-2)25-15-13-23(14-16-25)18-5-9-22-10-6-18/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3
InChIKeyLIKWCXCLJIQGFC-UHFFFAOYSA-N
MW388.51 g/mol
LogP1.93
Rot. Bonds6

About methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate

methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate (PubChem CID 67706376) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate
PubChem CID67706376
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Namemethyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate
SMILESCCCC(=O)N1CCC(CC(=O)OC)(N2CCN(c3ccncc3)CC2)CC1
InChIInChI=1S/C21H32N4O3/c1-3-4-19(26)24-11-7-21(8-12-24,17-20(27)28-2)25-15-13-23(14-16-25)18-5-9-22-10-6-18/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3
InChIKeyLIKWCXCLJIQGFC-UHFFFAOYSA-N
XLogP1.93
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate (CID 67706376) is methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate is CCCC(=O)N1CCC(CC(=O)OC)(N2CCN(c3ccncc3)CC2)CC1.
What is the InChIKey of methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate?
The InChIKey is LIKWCXCLJIQGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-3-4-19(26)24-11-7-21(8-12-24,17-20(27)28-2)25-15-13-23(14-16-25)18-5-9-22-10-6-18/h5-6,9-10H,3-4,7-8,11-17H2,1-2H3.
What are the key properties of methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate?
methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate has a molecular weight of 388.51 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-butanoyl-4-(4-pyridin-4-ylpiperazin-1-yl)piperidin-4-yl]acetate is sourced from PubChem (CID 67706376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).