benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate

C22H33N3O4 — CID 176761023

IUPACbenzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCC(CN2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C22H33N3O4/c1-2-28-21(26)17-23-10-8-19(9-11-23)16-24-12-14-25(15-13-24)22(27)29-18-20-6-4-3-5-7-20/h3-7,19H,2,8-18H2,1H3
InChIKeyAMXUSXLHAWZCLG-UHFFFAOYSA-N
MW403.52 g/mol
LogP2.22
Rot. Bonds7

About benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate

benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate (PubChem CID 176761023) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
PubChem CID176761023
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Namebenzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)CN1CCC(CN2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C22H33N3O4/c1-2-28-21(26)17-23-10-8-19(9-11-23)16-24-12-14-25(15-13-24)22(27)29-18-20-6-4-3-5-7-20/h3-7,19H,2,8-18H2,1H3
InChIKeyAMXUSXLHAWZCLG-UHFFFAOYSA-N
XLogP2.22
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-[1-[[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-4-yl]methyl]piperidin-4-yl]piperazine-1-carboxylate
CID 163378131
benzyl 4-(3-ethoxy-3-oxopropyl)piperidine-1-carboxylate
CID 14989191
benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
CID 129292915
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546
benzyl 4,7,10-tris[2-(ethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 58987158
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
CID 146640420
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate (CID 176761023) is benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate is CCOC(=O)CN1CCC(CN2CCN(C(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
The InChIKey is AMXUSXLHAWZCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-2-28-21(26)17-23-10-8-19(9-11-23)16-24-12-14-25(15-13-24)22(27)29-18-20-6-4-3-5-7-20/h3-7,19H,2,8-18H2,1H3.
What are the key properties of benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate?
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 2.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 176761023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).