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

C16H26N2O3+2 — CID 6964799

IUPAC[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H](C)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C16H24N2O3/c1-13(12-18-10-8-17(2)9-11-18)21-16(19)14-6-4-5-7-15(14)20-3/h4-7,13H,8-12H2,1-3H3/p+2/t13-/m0/s1
InChIKeySMDGVVGPMXNGMT-ZDUSSCGKSA-P
MW294.39 g/mol
LogP-1.35
Rot. Bonds5

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

[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate (PubChem CID 6964799) has the molecular formula C16H26N2O3+2 and a molecular weight of 294.39 g/mol. Its IUPAC name is [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate
PubChem CID6964799
Molecular FormulaC16H26N2O3+2
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H](C)C[NH+]1CC[NH+](C)CC1
InChIInChI=1S/C16H24N2O3/c1-13(12-18-10-8-17(2)9-11-18)21-16(19)14-6-4-5-7-15(14)20-3/h4-7,13H,8-12H2,1-3H3/p+2/t13-/m0/s1
InChIKeySMDGVVGPMXNGMT-ZDUSSCGKSA-P
XLogP-1.35
TPSA44.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 5-1.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-piperidin-1-ium-1-ylpropan-2-yl 2-methoxybenzoate
CID 3595856
[(2S)-1-morpholin-4-ium-4-ylpropan-2-yl] 2-methoxybenzoate
CID 6949317
[(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
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
[(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
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 3-chlorobenzoate
CID 6937720
1-piperidin-1-ylpropan-2-yl 2-methoxybenzoate;hydrochloride
CID 52998166
butan-2-yl 2-methoxybenzenecarboperoxoate
CID 173265515
1-(2,6-dimethylpiperidin-1-yl)propan-2-yl 2-methoxybenzoate
CID 3954473
1-[(2R)-3-(2,6-dimethoxyphenoxy)-2-methylpropyl]-4-methylpiperazine-1,4-diium
CID 7375631

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate (CID 6964799) is [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate is COc1ccccc1C(=O)O[C@@H](C)C[NH+]1CC[NH+](C)CC1.
What is the InChIKey of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate?
The InChIKey is SMDGVVGPMXNGMT-ZDUSSCGKSA-P. The full InChI is InChI=1S/C16H24N2O3/c1-13(12-18-10-8-17(2)9-11-18)21-16(19)14-6-4-5-7-15(14)20-3/h4-7,13H,8-12H2,1-3H3/p+2/t13-/m0/s1.
What are the key properties of [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate?
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate has a molecular weight of 294.39 g/mol, XLogP of -1.35, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 2-methoxybenzoate is sourced from PubChem (CID 6964799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).