methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate

C15H22N2O2 — CID 45072914

IUPACmethyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate
SMILESCCC1CN(Cc2ccc(C(=O)OC)cc2)CCN1
InChIInChI=1S/C15H22N2O2/c1-3-14-11-17(9-8-16-14)10-12-4-6-13(7-5-12)15(18)19-2/h4-7,14,16H,3,8-11H2,1-2H3
InChIKeyZYXOCABXVAWKHD-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.66
Rot. Bonds4

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

methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate (PubChem CID 45072914) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate
PubChem CID45072914
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Namemethyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate
SMILESCCC1CN(Cc2ccc(C(=O)OC)cc2)CCN1
InChIInChI=1S/C15H22N2O2/c1-3-14-11-17(9-8-16-14)10-12-4-6-13(7-5-12)15(18)19-2/h4-7,14,16H,3,8-11H2,1-2H3
InChIKeyZYXOCABXVAWKHD-UHFFFAOYSA-N
XLogP1.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
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methyl 4-[(4-amino-3-ethylpiperidin-1-yl)methyl]benzoate
CID 81457170
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 4-[(5-oxo-1,4-diazepan-1-yl)methyl]benzoate
CID 60711017
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylpiperazine
CID 64832996
lithium;4-[(3-hydroxyazetidin-1-yl)methyl]benzoic acid;methyl 4-[(3-hydroxyazetidin-1-yl)methyl]benzoate;hydroxide
CID 158788671
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
[4-[(4-fluorophenyl)methyl]piperazin-2-yl]methyl acetate
CID 174462251

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate (CID 45072914) is methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate is CCC1CN(Cc2ccc(C(=O)OC)cc2)CCN1.
What is the InChIKey of methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate?
The InChIKey is ZYXOCABXVAWKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-3-14-11-17(9-8-16-14)10-12-4-6-13(7-5-12)15(18)19-2/h4-7,14,16H,3,8-11H2,1-2H3.
What are the key properties of methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate?
methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate has a molecular weight of 262.35 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3-ethylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 45072914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).