dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate

C29H32N2O5 — CID 22342657

IUPACdibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate
SMILESCc1cc(CC2CN(C(=O)OCc3ccccc3)CCN2C(=O)OCc2ccccc2)ccc1CO
InChIInChI=1S/C29H32N2O5/c1-22-16-25(12-13-26(22)19-32)17-27-18-30(28(33)35-20-23-8-4-2-5-9-23)14-15-31(27)29(34)36-21-24-10-6-3-7-11-24/h2-13,16,27,32H,14-15,17-21H2,1H3
InChIKeyHATCENPVMGEAGB-UHFFFAOYSA-N
MW488.58 g/mol
LogP4.69
Rot. Bonds7

About dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate

dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate (PubChem CID 22342657) has the molecular formula C29H32N2O5 and a molecular weight of 488.58 g/mol. Its IUPAC name is dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate
PubChem CID22342657
Molecular FormulaC29H32N2O5
Molecular Weight488.58 g/mol
Exact Mass488.23
IUPAC Namedibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate
SMILESCc1cc(CC2CN(C(=O)OCc3ccccc3)CCN2C(=O)OCc2ccccc2)ccc1CO
InChIInChI=1S/C29H32N2O5/c1-22-16-25(12-13-26(22)19-32)17-27-18-30(28(33)35-20-23-8-4-2-5-9-23)14-15-31(27)29(34)36-21-24-10-6-3-7-11-24/h2-13,16,27,32H,14-15,17-21H2,1H3
InChIKeyHATCENPVMGEAGB-UHFFFAOYSA-N
XLogP4.69
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

dibenzyl (2S)-2-(cyanomethyl)piperazine-1,4-dicarboxylate
CID 169084564
dibenzyl 2-(2-amino-2-hydroxyethyl)piperazine-1,4-dicarboxylate
CID 141471829
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
benzyl 2-[(4-methylphenyl)methyl]piperidine-1-carboxylate
CID 101478635
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-(fluoromethyl)-4-methylpiperazine-1-carboxylate
CID 86705437
4-O-benzyl 1-O-tert-butyl (2R)-2-[2-(3,4-dimethylphenoxy)ethyl]piperazine-1,4-dicarboxylate
CID 70972533
benzyl 2-benzyl-4-(oxetan-3-yl)piperazine-1-carboxylate
CID 170567015
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (2R)-2-ethylmorpholine-4-carboxylate
CID 164672406
benzyl (3R)-4-ethyl-3-(fluoromethyl)piperazine-1-carboxylate
CID 176897500
benzyl 4-cyano-3-(methoxymethyl)piperazine-1-carboxylate
CID 118047052

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate?
The IUPAC name of dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate (CID 22342657) is dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate.
What is the SMILES notation for dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate?
The canonical SMILES for dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate is Cc1cc(CC2CN(C(=O)OCc3ccccc3)CCN2C(=O)OCc2ccccc2)ccc1CO.
What is the InChIKey of dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate?
The InChIKey is HATCENPVMGEAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5/c1-22-16-25(12-13-26(22)19-32)17-27-18-30(28(33)35-20-23-8-4-2-5-9-23)14-15-31(27)29(34)36-21-24-10-6-3-7-11-24/h2-13,16,27,32H,14-15,17-21H2,1H3.
What are the key properties of dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate?
dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate has a molecular weight of 488.58 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[[4-(hydroxymethyl)-3-methylphenyl]methyl]piperazine-1,4-dicarboxylate is sourced from PubChem (CID 22342657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).