methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate

C16H24N2O2 — CID 75088533

IUPACmethyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
SMILESCCCC1CNCCN1Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H24N2O2/c1-3-5-15-11-17-8-9-18(15)12-13-6-4-7-14(10-13)16(19)20-2/h4,6-7,10,15,17H,3,5,8-9,11-12H2,1-2H3
InChIKeyNOLIDUOTOXFGKE-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.05
Rot. Bonds5

About methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate

methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate (PubChem CID 75088533) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
PubChem CID75088533
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate
SMILESCCCC1CNCCN1Cc1cccc(C(=O)OC)c1
InChIInChI=1S/C16H24N2O2/c1-3-5-15-11-17-8-9-18(15)12-13-6-4-7-14(10-13)16(19)20-2/h4,6-7,10,15,17H,3,5,8-9,11-12H2,1-2H3
InChIKeyNOLIDUOTOXFGKE-UHFFFAOYSA-N
XLogP2.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(2R)-2-propan-2-ylpiperazin-1-yl]methyl]benzoate
CID 45073009
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
2-propyl-1-(pyridin-4-ylmethyl)piperazine
CID 64832934
methyl 3-[(2,5-dimethylmorpholin-4-yl)methyl]benzoate
CID 134007278
methyl 2-[(2-ethylpiperazin-1-yl)methyl]benzoate
CID 75088546
methyl 3-[[2-(1-hydroxypropyl)piperidin-1-yl]methyl]benzoate
CID 111333469
2-ethyl-1-[(3-fluorophenyl)methyl]piperazine
CID 63602697
1-(naphthalen-1-ylmethyl)-2-propylpiperazine
CID 64832736
methyl 3-[[6-(aminomethyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]benzoate
CID 82358789
[3-[3-(2-propylpiperazin-1-yl)propanoyl]phenyl] benzoate;dihydrochloride
CID 139759646
methyl 3-propylbenzoate
CID 12861009

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate (CID 75088533) is methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate is CCCC1CNCCN1Cc1cccc(C(=O)OC)c1.
What is the InChIKey of methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate?
The InChIKey is NOLIDUOTOXFGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-3-5-15-11-17-8-9-18(15)12-13-6-4-7-14(10-13)16(19)20-2/h4,6-7,10,15,17H,3,5,8-9,11-12H2,1-2H3.
What are the key properties of methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate?
methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate has a molecular weight of 276.38 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-propylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 75088533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).