ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate

C19H29N3O3 — CID 99788120

IUPACethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate
SMILESCCOC(=O)CN(CCC(=O)N1CCN(C)CC1)Cc1ccccc1
InChIInChI=1S/C19H29N3O3/c1-3-25-19(24)16-21(15-17-7-5-4-6-8-17)10-9-18(23)22-13-11-20(2)12-14-22/h4-8H,3,9-16H2,1-2H3
InChIKeyOFQWXBSVHBNKAH-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.22
Rot. Bonds8

About ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate

ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate (PubChem CID 99788120) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate
PubChem CID99788120
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Nameethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate
SMILESCCOC(=O)CN(CCC(=O)N1CCN(C)CC1)Cc1ccccc1
InChIInChI=1S/C19H29N3O3/c1-3-25-19(24)16-21(15-17-7-5-4-6-8-17)10-9-18(23)22-13-11-20(2)12-14-22/h4-8H,3,9-16H2,1-2H3
InChIKeyOFQWXBSVHBNKAH-UHFFFAOYSA-N
XLogP1.22
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 2-[benzyl(2-fluoroethyl)amino]acetate
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3-[benzyl(propan-2-yl)amino]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017239
ethyl 2-[benzyl(pyrrolidin-1-ylmethyl)amino]acetate
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ethyl 2-[benzyl(cyanomethyl)amino]acetate
CID 78977806
ethyl 2-[benzyl(3,3-dimethylbutyl)amino]acetate
CID 78957165
3-[benzyl(ethyl)amino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980297
ethyl 2-[benzyl-[2-[ethyl(methyl)amino]-2-oxoethyl]amino]acetate
CID 78978637
ethyl 2-[benzyl-[2-(methylamino)-2-oxoethyl]amino]acetate
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CID 47082283

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate?
The IUPAC name of ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate (CID 99788120) is ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate?
The canonical SMILES for ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate is CCOC(=O)CN(CCC(=O)N1CCN(C)CC1)Cc1ccccc1.
What is the InChIKey of ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate?
The InChIKey is OFQWXBSVHBNKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-3-25-19(24)16-21(15-17-7-5-4-6-8-17)10-9-18(23)22-13-11-20(2)12-14-22/h4-8H,3,9-16H2,1-2H3.
What are the key properties of ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate?
ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate has a molecular weight of 347.46 g/mol, XLogP of 1.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]amino]acetate is sourced from PubChem (CID 99788120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).