2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide

C21H31FN4O3 — CID 45191422

IUPAC2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
SMILESCC(C)(CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H31FN4O3/c1-21(2,26-9-11-29-12-10-26)15-24-19(27)13-18-20(28)23-7-8-25(18)14-16-3-5-17(22)6-4-16/h3-6,18H,7-15H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyDMRLHBUWJFFWPV-UHFFFAOYSA-N
MW406.50 g/mol
LogP0.74
Rot. Bonds7

About 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide

2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide (PubChem CID 45191422) has the molecular formula C21H31FN4O3 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
PubChem CID45191422
Molecular FormulaC21H31FN4O3
Molecular Weight406.50 g/mol
Exact Mass406.24
IUPAC Name2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide
SMILESCC(C)(CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1)N1CCOCC1
InChIInChI=1S/C21H31FN4O3/c1-21(2,26-9-11-29-12-10-26)15-24-19(27)13-18-20(28)23-7-8-25(18)14-16-3-5-17(22)6-4-16/h3-6,18H,7-15H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyDMRLHBUWJFFWPV-UHFFFAOYSA-N
XLogP0.74
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.50
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?
The IUPAC name of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide (CID 45191422) is 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?
The canonical SMILES for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide is CC(C)(CNC(=O)CC1C(=O)NCCN1Cc1ccc(F)cc1)N1CCOCC1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?
The InChIKey is DMRLHBUWJFFWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4O3/c1-21(2,26-9-11-29-12-10-26)15-24-19(27)13-18-20(28)23-7-8-25(18)14-16-3-5-17(22)6-4-16/h3-6,18H,7-15H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide?
2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide has a molecular weight of 406.50 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methyl-2-morpholin-4-ylpropyl)acetamide is sourced from PubChem (CID 45191422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).