methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate

C16H22N2O2 — CID 61441365

IUPACmethyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C16H22N2O2/c1-20-16(19)14-4-2-13(3-5-14)12-17-8-10-18(11-9-17)15-6-7-15/h2-5,15H,6-12H2,1H3
InChIKeyUCDDADVWFPCHQE-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.75
Rot. Bonds4

About methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate

methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate (PubChem CID 61441365) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
PubChem CID61441365
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Namemethyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(C3CC3)CC2)cc1
InChIInChI=1S/C16H22N2O2/c1-20-16(19)14-4-2-13(3-5-14)12-17-8-10-18(11-9-17)15-6-7-15/h2-5,15H,6-12H2,1H3
InChIKeyUCDDADVWFPCHQE-UHFFFAOYSA-N
XLogP1.75
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
CID 8690662
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
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methyl 4-[[4-(2-phenylethyl)piperazin-1-yl]methyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate?
The IUPAC name of methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate (CID 61441365) is methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate?
The canonical SMILES for methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate is COC(=O)c1ccc(CN2CCN(C3CC3)CC2)cc1.
What is the InChIKey of methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate?
The InChIKey is UCDDADVWFPCHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-16(19)14-4-2-13(3-5-14)12-17-8-10-18(11-9-17)15-6-7-15/h2-5,15H,6-12H2,1H3.
What are the key properties of methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate?
methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate has a molecular weight of 274.36 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate is sourced from PubChem (CID 61441365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).