1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride

C17H27ClN2O3 — CID 44662842

IUPAC1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride
SMILESCCOc1ccc(C(=O)OC(C)C[NH+]2CCN(C)CC2)cc1.[Cl-]
InChIInChI=1S/C17H26N2O3.ClH/c1-4-21-16-7-5-15(6-8-16)17(20)22-14(2)13-19-11-9-18(3)10-12-19;/h5-8,14H,4,9-13H2,1-3H3;1H
InChIKeyLBPOLEQLTOBWBL-UHFFFAOYSA-N
MW342.87 g/mol
LogP-2.54
Rot. Bonds6

About 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride

1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride (PubChem CID 44662842) has the molecular formula C17H27ClN2O3 and a molecular weight of 342.87 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride
PubChem CID44662842
Molecular FormulaC17H27ClN2O3
Molecular Weight342.87 g/mol
Exact Mass342.17
IUPAC Name1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride
SMILESCCOc1ccc(C(=O)OC(C)C[NH+]2CCN(C)CC2)cc1.[Cl-]
InChIInChI=1S/C17H26N2O3.ClH/c1-4-21-16-7-5-15(6-8-16)17(20)22-14(2)13-19-11-9-18(3)10-12-19;/h5-8,14H,4,9-13H2,1-3H3;1H
InChIKeyLBPOLEQLTOBWBL-UHFFFAOYSA-N
XLogP-2.54
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.87
LogP ≤ 5-2.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-morpholin-4-ium-4-ylpropan-2-yl 4-ethoxybenzoate chloride
CID 44656541
(4-propan-2-yloxycarbonylphenyl) 4-ethoxybenzoate
CID 17160880
[(2S)-1-(4-methylpiperazine-1,4-diium-1-yl)propan-2-yl] benzoate
CID 6949803
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-ethoxybenzoate
CID 58003994
(4-ethoxyphenyl) 4-methoxycarbonyloxybenzoate
CID 14534505
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
(4-ethoxyphenyl) 4-carboxyoxybenzoate
CID 68508169
(4-butan-2-yloxycarbonylphenyl) 4-methoxybenzoate
CID 144581628
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
CID 19742449
(4-ethoxyphenyl) 4-(2-methylbutyl)benzoate
CID 91726746
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(2-ethoxyphenyl) 4-ethoxybenzoate
CID 176892652

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride?
The IUPAC name of 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride (CID 44662842) is 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride.
What is the SMILES notation for 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride?
The canonical SMILES for 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride is CCOc1ccc(C(=O)OC(C)C[NH+]2CCN(C)CC2)cc1.[Cl-].
What is the InChIKey of 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride?
The InChIKey is LBPOLEQLTOBWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.ClH/c1-4-21-16-7-5-15(6-8-16)17(20)22-14(2)13-19-11-9-18(3)10-12-19;/h5-8,14H,4,9-13H2,1-3H3;1H.
What are the key properties of 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride?
1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride has a molecular weight of 342.87 g/mol, XLogP of -2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-ium-1-yl)propan-2-yl 4-ethoxybenzoate chloride is sourced from PubChem (CID 44662842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).