methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate

C19H22N2O3 — CID 8690662

IUPACmethyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C19H22N2O3/c1-24-19(23)16-4-2-15(3-5-16)14-20-10-12-21(13-11-20)17-6-8-18(22)9-7-17/h2-9,22H,10-14H2,1H3
InChIKeyKTANBTDMNUNWNP-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.50
Rot. Bonds4

About methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate

methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate (PubChem CID 8690662) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
PubChem CID8690662
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C19H22N2O3/c1-24-19(23)16-4-2-15(3-5-16)14-20-10-12-21(13-11-20)17-6-8-18(22)9-7-17/h2-9,22H,10-14H2,1H3
InChIKeyKTANBTDMNUNWNP-UHFFFAOYSA-N
XLogP2.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 4-[4-[[6-(dimethylamino)-3-pyridinyl]methyl]piperazin-1-yl]benzoate
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methyl 4-[(4-ethenylpiperazin-1-yl)methyl]benzoate
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methyl 4-[(4-methylsulfonylpiperazin-1-yl)methyl]benzoate
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methyl 4-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]benzoate
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CID 5009939

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate (CID 8690662) is methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is KTANBTDMNUNWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-24-19(23)16-4-2-15(3-5-16)14-20-10-12-21(13-11-20)17-6-8-18(22)9-7-17/h2-9,22H,10-14H2,1H3.
What are the key properties of methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate?
methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 326.40 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 8690662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).