ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate

C16H24N2O3 — CID 103600819

IUPACethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(C)c(O)c(C)c2)CC1
InChIInChI=1S/C16H24N2O3/c1-4-21-16(20)18-7-5-17(6-8-18)11-14-9-12(2)15(19)13(3)10-14/h9-10,19H,4-8,11H2,1-3H3
InChIKeySIGGHANXFXRSJW-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.28
Rot. Bonds3

About ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 103600819) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate
PubChem CID103600819
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nameethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2cc(C)c(O)c(C)c2)CC1
InChIInChI=1S/C16H24N2O3/c1-4-21-16(20)18-7-5-17(6-8-18)11-14-9-12(2)15(19)13(3)10-14/h9-10,19H,4-8,11H2,1-3H3
InChIKeySIGGHANXFXRSJW-UHFFFAOYSA-N
XLogP2.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid
CID 65055872
ethyl 4-[[2-(aminomethyl)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107876899
ethyl 4-[(3-amino-5-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 107876878
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
ethyl 4-[[2-(methylamino)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107877716
ethyl 4-[(3-methoxycarbonylphenyl)methyl]piperazine-1-carboxylate
CID 78789966
ethyl 4-[[7-[(4-ethoxycarbonylpiperazin-1-yl)methyl]-8-hydroxyquinolin-5-yl]methyl]piperazine-1-carboxylate
CID 3471245
ethyl 4-[2-(4-ethoxycarbonylpiperazin-1-yl)ethyl]piperazine-1-carboxylate
CID 23424429
ethyl 4-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]piperazine-1-carboxylate
CID 675464
ethyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 107877724
ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate
CID 10000404
diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate (CID 103600819) is ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2cc(C)c(O)c(C)c2)CC1.
What is the InChIKey of ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is SIGGHANXFXRSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-4-21-16(20)18-7-5-17(6-8-18)11-14-9-12(2)15(19)13(3)10-14/h9-10,19H,4-8,11H2,1-3H3.
What are the key properties of ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 103600819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).