[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate

C15H23BrN2O2+2 — CID 6937714

IUPAC[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate
SMILESC[C@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O2/c1-12(11-18-9-7-17(2)8-10-18)20-15(19)13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3/p+2/t12-/m1/s1
InChIKeyJCMDEBQRGWWTRO-GFCCVEGCSA-P
MW343.26 g/mol
LogP-0.59
Rot. Bonds4

About [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate

[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate (PubChem CID 6937714) has the molecular formula C15H23BrN2O2+2 and a molecular weight of 343.26 g/mol. Its IUPAC name is [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate.

Molecular Properties

Compound Name[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate
PubChem CID6937714
Molecular FormulaC15H23BrN2O2+2
Molecular Weight343.26 g/mol
Exact Mass342.09
IUPAC Name[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate
SMILESC[C@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H21BrN2O2/c1-12(11-18-9-7-17(2)8-10-18)20-15(19)13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3/p+2/t12-/m1/s1
InChIKeyJCMDEBQRGWWTRO-GFCCVEGCSA-P
XLogP-0.59
TPSA35.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1-Methylpiperidin-3-yl) 2-bromobenzoate;hydrochloride
CID 23724168
1-Methyl-2-pyrrolidin-1-ylethyl 4-bromobenzoate
CID 17065287
3-(Dimethylamino)propyl 4-bromobenzoate
CID 2249179
2-Piperidin-1-ylethyl 2-bromobenzoate
CID 2900149
1-Morpholinopropan-2-yl 4-bromobenzoate hydrochloride
CID 2912794
1-Methyl-4-piperidinyl 4-bromobenzoate hydrochloride
CID 2942060
3-Bromo-benzoic acid 2-diethylamino-ethyl ester
CID 6602554
1-(4-Methylpiperazin-1-YL)propan-2-YL benzoate hydrochloride
CID 9549583
[1-[2-(Methylamino)ethyl]piperidin-4-yl] benzoate
CID 134132630
1-Methylpiperidin-3-YL 3-bromobenzoate hydrochloride
CID 17065237
1-Methyl-2-(4-morpholinyl)ethyl 3-bromobenzoate hydrochloride
CID 2913746
[2-[2-(Cyclohexen-1-yl)ethylamino]-2-oxoethyl] 4-bromobenzoate
CID 2388101

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate?
The IUPAC name of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate (CID 6937714) is [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate.
What is the SMILES notation for [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate?
The canonical SMILES for [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate is C[C@H](C[NH+]1CC[NH+](C)CC1)OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate?
The InChIKey is JCMDEBQRGWWTRO-GFCCVEGCSA-P. The full InChI is InChI=1S/C15H21BrN2O2/c1-12(11-18-9-7-17(2)8-10-18)20-15(19)13-3-5-14(16)6-4-13/h3-6,12H,7-11H2,1-2H3/p+2/t12-/m1/s1.
What are the key properties of [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate?
[(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate has a molecular weight of 343.26 g/mol, XLogP of -0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] 4-bromobenzoate is sourced from PubChem (CID 6937714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).