benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate

C16H24N2O2 — CID 106484436

IUPACbenzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
SMILESCC1CN(CC(C)C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C16H24N2O2/c1-13(10-18-9-8-17-14(2)11-18)16(19)20-12-15-6-4-3-5-7-15/h3-7,13-14,17H,8-12H2,1-2H3
InChIKeyXBWIQKMKYRDDEV-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.66
Rot. Bonds5

About benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate

benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate (PubChem CID 106484436) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namebenzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
PubChem CID106484436
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namebenzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate
SMILESCC1CN(CC(C)C(=O)OCc2ccccc2)CCN1
InChIInChI=1S/C16H24N2O2/c1-13(10-18-9-8-17-14(2)11-18)16(19)20-12-15-6-4-3-5-7-15/h3-7,13-14,17H,8-12H2,1-2H3
InChIKeyXBWIQKMKYRDDEV-UHFFFAOYSA-N
XLogP1.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-methyl-3-[(3R)-3-methylpiperazin-1-yl]propanoate
CID 106484459
benzyl 3-(azocan-1-yl)-2-methylpropanoate
CID 106484232
2-methyl-3-[(3S)-3-methylpiperazin-1-yl]propanoic acid
CID 104977275
benzyl 3-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpropanoate
CID 106484236
benzyl 3-(2,2-dimethylpiperazin-1-yl)-2-methylpropanoate
CID 106484437
3-methyl-1-(2-phenylpropyl)piperazine
CID 65416584
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 2-methyl-3-(4-methyl-3-oxopiperazin-1-yl)propanoate
CID 106484360
benzyl 3-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpropanoate
CID 106484533
1-benzyl-3-methylpiperazine;ethane
CID 166543639
benzyl 3-[cyclopropyl(methyl)amino]-2-methylpropanoate
CID 106484239
benzyl 3-(2-ethyl-5-methylpyrrolidin-1-yl)-2-methylpropanoate
CID 106484384

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate?
The IUPAC name of benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate (CID 106484436) is benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate.
What is the SMILES notation for benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate?
The canonical SMILES for benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate is CC1CN(CC(C)C(=O)OCc2ccccc2)CCN1.
What is the InChIKey of benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate?
The InChIKey is XBWIQKMKYRDDEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-13(10-18-9-8-17-14(2)11-18)16(19)20-12-15-6-4-3-5-7-15/h3-7,13-14,17H,8-12H2,1-2H3.
What are the key properties of benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate?
benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate has a molecular weight of 276.38 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3-(3-methylpiperazin-1-yl)propanoate is sourced from PubChem (CID 106484436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).