2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide

C22H31N5O3 — CID 24794174

IUPAC2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCc1cnn(C)c1
InChIInChI=1S/C22H31N5O3/c1-4-30-20-8-6-5-7-18(20)16-27-12-10-23-22(29)19(27)13-21(28)25(2)11-9-17-14-24-26(3)15-17/h5-8,14-15,19H,4,9-13,16H2,1-3H3,(H,23,29)
InChIKeyHJQWJCRSFXXMJB-UHFFFAOYSA-N
MW413.52 g/mol
LogP1.21
Rot. Bonds9

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

2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (PubChem CID 24794174) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
PubChem CID24794174
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Name2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide
SMILESCCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCc1cnn(C)c1
InChIInChI=1S/C22H31N5O3/c1-4-30-20-8-6-5-7-18(20)16-27-12-10-23-22(29)19(27)13-21(28)25(2)11-9-17-14-24-26(3)15-17/h5-8,14-15,19H,4,9-13,16H2,1-3H3,(H,23,29)
InChIKeyHJQWJCRSFXXMJB-UHFFFAOYSA-N
XLogP1.21
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The IUPAC name of 2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide (CID 24794174) is 2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide.
What is the SMILES notation for 2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The canonical SMILES for 2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is CCOc1ccccc1CN1CCNC(=O)C1CC(=O)N(C)CCc1cnn(C)c1.
What is the InChIKey of 2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
The InChIKey is HJQWJCRSFXXMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-4-30-20-8-6-5-7-18(20)16-27-12-10-23-22(29)19(27)13-21(28)25(2)11-9-17-14-24-26(3)15-17/h5-8,14-15,19H,4,9-13,16H2,1-3H3,(H,23,29).
What are the key properties of 2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide?
2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 1.21, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]acetamide is sourced from PubChem (CID 24794174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).