benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate

C17H25N3O2 — CID 146640420

IUPACbenzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
SMILESCN1CCN(CC2CN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C17H25N3O2/c1-18-7-9-19(10-8-18)11-16-12-20(13-16)17(21)22-14-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
InChIKeyIZZIFXGJDGBASX-UHFFFAOYSA-N
MW303.41 g/mol
LogP1.50
Rot. Bonds4

About benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate

benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate (PubChem CID 146640420) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
PubChem CID146640420
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Namebenzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate
SMILESCN1CCN(CC2CN(C(=O)OCc3ccccc3)C2)CC1
InChIInChI=1S/C17H25N3O2/c1-18-7-9-19(10-8-18)11-16-12-20(13-16)17(21)22-14-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3
InChIKeyIZZIFXGJDGBASX-UHFFFAOYSA-N
XLogP1.50
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl 3-[(9-methyl-3,9-diazaspiro[5.5]undecan-3-yl)methyl]pyrrolidine-1-carboxylate
CID 176896645
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3R,5R)-3-amino-5-methylpiperidine-1-carboxylate;hydrochloride
CID 67386202
benzyl 4-[[(1S,3R)-3-methylcyclohexyl]methyl]piperazine-1-carboxylate
CID 129292915
benzyl 2,4-dimethylpiperazine-1-carboxylate
CID 110707785
benzyl 4-[(8-methyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]piperidine-1-carboxylate
CID 118534996
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl 3-(4-methyl-2-oxopiperazin-1-yl)azetidine-1-carboxylate
CID 156716445
benzyl 4-[[1-(2-ethoxy-2-oxoethyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 176761023

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate?
The IUPAC name of benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate (CID 146640420) is benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate is CN1CCN(CC2CN(C(=O)OCc3ccccc3)C2)CC1.
What is the InChIKey of benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate?
The InChIKey is IZZIFXGJDGBASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-18-7-9-19(10-8-18)11-16-12-20(13-16)17(21)22-14-15-5-3-2-4-6-15/h2-6,16H,7-14H2,1H3.
What are the key properties of benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate?
benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate has a molecular weight of 303.41 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-methylpiperazin-1-yl)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 146640420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).