2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

C21H29N5O4 — CID 91828312

IUPAC2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2cn[nH]c2)cc1OC
InChIInChI=1S/C21H29N5O4/c1-25(8-6-16-12-23-24-13-16)20(27)11-17-21(28)22-7-9-26(17)14-15-4-5-18(29-2)19(10-15)30-3/h4-5,10,12-13,17H,6-9,11,14H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyGZRAQRXXZFZNNC-UHFFFAOYSA-N
MW415.49 g/mol
LogP0.82
Rot. Bonds9

About 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide

2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide (PubChem CID 91828312) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
PubChem CID91828312
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
SMILESCOc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2cn[nH]c2)cc1OC
InChIInChI=1S/C21H29N5O4/c1-25(8-6-16-12-23-24-13-16)20(27)11-17-21(28)22-7-9-26(17)14-15-4-5-18(29-2)19(10-15)30-3/h4-5,10,12-13,17H,6-9,11,14H2,1-3H3,(H,22,28)(H,23,24)
InChIKeyGZRAQRXXZFZNNC-UHFFFAOYSA-N
XLogP0.82
TPSA99.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 42305682
N-(1H-benzimidazol-2-ylmethyl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 45180085
2-[1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methoxyethyl)-N-methylacetamide
CID 45171713
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 95723144
2-[(2R)-1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)-N-methylacetamide
CID 95717108
N,N-diethyl-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95727326
N-(2-hydroxyethyl)-N-methyl-2-[(2S)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95728025
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
CID 95727216
N-methyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]-N-(2-phenoxyethyl)acetamide
CID 45191747
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-(2-phenylethyl)acetamide
CID 45252843
N-(3-hydroxy-3-methylbutyl)-N-methyl-2-[(2R)-1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 95729601
N-butyl-N-methyl-2-[(2R)-1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 95710109

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide (CID 91828312) is 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide is COc1ccc(CN2CCNC(=O)C2CC(=O)N(C)CCc2cn[nH]c2)cc1OC.
What is the InChIKey of 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide?
The InChIKey is GZRAQRXXZFZNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-25(8-6-16-12-23-24-13-16)20(27)11-17-21(28)22-7-9-26(17)14-15-4-5-18(29-2)19(10-15)30-3/h4-5,10,12-13,17H,6-9,11,14H2,1-3H3,(H,22,28)(H,23,24).
What are the key properties of 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide?
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide has a molecular weight of 415.49 g/mol, XLogP of 0.82, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 91828312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).