[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate

C15H24N2O2+2 — CID 6949803

IUPAC[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
SMILESC[C@@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C15H22N2O2/c1-13(12-17-10-8-16(2)9-11-17)19-15(18)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3/p+2/t13-/m0/s1
InChIKeyRDIGRIHLBCLZPD-ZDUSSCGKSA-P
MW264.37 g/mol
LogP-1.35
Rot. Bonds4

About [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate

[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate (PubChem CID 6949803) has the molecular formula C15H24N2O2+2 and a molecular weight of 264.37 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
PubChem CID6949803
Molecular FormulaC15H24N2O2+2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
SMILESC[C@@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccccc1
InChIInChI=1S/C15H22N2O2/c1-13(12-17-10-8-16(2)9-11-17)19-15(18)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3/p+2/t13-/m0/s1
InChIKeyRDIGRIHLBCLZPD-ZDUSSCGKSA-P
XLogP-1.35
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-chlorobenzoate
CID 6937718
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-fluorobenzoate
CID 6937727
[(2R)-1-piperidin-1-ium-1-ylpropan-2-yl] 3-methylbenzoate
CID 7279504
[(2S)-1-pyrrolidin-1-ium-1-ylpropan-2-yl] 2-chlorobenzoate
CID 6937715
1-pyrrolidin-1-ium-1-ylpropan-2-yl 2-chlorobenzoate
CID 4139251
1-piperidin-1-ium-1-ylpropan-2-yl 2,2-diphenylacetate
CID 4683134
1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
[(2S)-pentan-2-yl] benzoate
CID 101019298
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
2-[2-[2-(2-benzoyloxypropoxy)propoxy]propoxy]propyl benzoate
CID 22461914
1-[1-(1-methoxypropan-2-yloxy)propan-2-yloxy]propan-2-yl benzoate
CID 23036606

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate?
The IUPAC name of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate (CID 6949803) is [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate?
The canonical SMILES for [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate is C[C@@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccccc1.
What is the InChIKey of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate?
The InChIKey is RDIGRIHLBCLZPD-ZDUSSCGKSA-P. The full InChI is InChI=1S/C15H22N2O2/c1-13(12-17-10-8-16(2)9-11-17)19-15(18)14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3/p+2/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate?
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate has a molecular weight of 264.37 g/mol, XLogP of -1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate is sourced from PubChem (CID 6949803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).