methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate

C16H24N2O2 — CID 170862443

IUPACmethyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
SMILESCOC(=O)c1cccc(CCCN2CCN(C)CC2)c1
InChIInChI=1S/C16H24N2O2/c1-17-9-11-18(12-10-17)8-4-6-14-5-3-7-15(13-14)16(19)20-2/h3,5,7,13H,4,6,8-12H2,1-2H3
InChIKeyFLRBNYLMXXBIGM-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.65
Rot. Bonds5

About methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate

methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate (PubChem CID 170862443) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
PubChem CID170862443
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate
SMILESCOC(=O)c1cccc(CCCN2CCN(C)CC2)c1
InChIInChI=1S/C16H24N2O2/c1-17-9-11-18(12-10-17)8-4-6-14-5-3-7-15(13-14)16(19)20-2/h3,5,7,13H,4,6,8-12H2,1-2H3
InChIKeyFLRBNYLMXXBIGM-UHFFFAOYSA-N
XLogP1.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-methoxyphenyl)propyl]-4-methylpiperazine
CID 170862318
methyl 3-(4-hydroxybutyl)benzoate
CID 25172820
methyl 3-propylbenzoate
CID 12861009
methyl 3-[6-[3-(3-hydroxypropyl)phenyl]hexyl]benzoate
CID 10043723
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
1-[3-(3-iodophenyl)propyl]-4-methylpiperazine
CID 170862396
[3-[3-(4-methylpiperazin-1-yl)propyl]phenyl] cyclopropanecarboxylate
CID 170863719
methyl 3-(2-piperazin-1-ylethoxymethyl)benzoate
CID 82353020
methyl 3-(2-aminoethyl)benzoate
CID 10511548
methyl 3-(5-oxopentyl)benzoate
CID 13244315
methyl 3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamoyl]benzoate
CID 108743743
methyl 3-[2-(methylamino)ethyl]benzoate
CID 59419935

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate?
The IUPAC name of methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate (CID 170862443) is methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate?
The canonical SMILES for methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate is COC(=O)c1cccc(CCCN2CCN(C)CC2)c1.
What is the InChIKey of methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate?
The InChIKey is FLRBNYLMXXBIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17-9-11-18(12-10-17)8-4-6-14-5-3-7-15(13-14)16(19)20-2/h3,5,7,13H,4,6,8-12H2,1-2H3.
What are the key properties of methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate?
methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate has a molecular weight of 276.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-methylpiperazin-1-yl)propyl]benzoate is sourced from PubChem (CID 170862443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).