2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

C21H26N4O3 — CID 45233956

IUPAC2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H26N4O3/c1-2-28-18-7-5-16(6-8-18)15-25-11-10-23-21(27)19(25)12-20(26)24-14-17-4-3-9-22-13-17/h3-9,13,19H,2,10-12,14-15H2,1H3,(H,23,27)(H,24,26)
InChIKeyORBZPFRARSMPAY-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.49
Rot. Bonds8

About 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 45233956) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID45233956
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESCCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cccnc2)cc1
InChIInChI=1S/C21H26N4O3/c1-2-28-18-7-5-16(6-8-18)15-25-11-10-23-21(27)19(25)12-20(26)24-14-17-4-3-9-22-13-17/h3-9,13,19H,2,10-12,14-15H2,1H3,(H,23,27)(H,24,26)
InChIKeyORBZPFRARSMPAY-UHFFFAOYSA-N
XLogP1.49
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-yloxyethyl)acetamide
CID 42095722
2-(1-benzyl-3-oxopiperazin-2-yl)-N-(pyridin-3-ylmethyl)acetamide
CID 45206372
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-fluorophenyl)methyl]acetamide
CID 45185305
N-cyclopropyl-2-[(2S)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95708991
N-cyclopropyl-2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56884569
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 45251521
methyl 2-[(2R)-1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetate
CID 952254
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 45249434
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 56900647
N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
CID 45186541
ethyl 4-[[2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetyl]amino]piperidine-1-carboxylate
CID 45207560
2-[(2S)-1-benzyl-3-oxopiperazin-2-yl]-N-(pyrimidin-4-ylmethyl)acetamide
CID 26334660

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 45233956) is 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is CCOc1ccc(CN2CCNC(=O)C2CC(=O)NCc2cccnc2)cc1.
What is the InChIKey of 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is ORBZPFRARSMPAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-2-28-18-7-5-16(6-8-18)15-25-11-10-23-21(27)19(25)12-20(26)24-14-17-4-3-9-22-13-17/h3-9,13,19H,2,10-12,14-15H2,1H3,(H,23,27)(H,24,26).
What are the key properties of 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 382.46 g/mol, XLogP of 1.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 45233956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).