N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C18H26FN3O3 — CID 95717662

IUPACN-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)cc1F
InChIInChI=1S/C18H26FN3O3/c1-3-4-7-20-17(23)11-16-18(24)21-8-9-22(16)12-13-5-6-14(25-2)10-15(13)19/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyHJFVYQOGLLOIMM-INIZCTEOSA-N
MW351.42 g/mol
LogP1.44
Rot. Bonds8

About N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 95717662) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID95717662
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC NameN-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCCCCNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)cc1F
InChIInChI=1S/C18H26FN3O3/c1-3-4-7-20-17(23)11-16-18(24)21-8-9-22(16)12-13-5-6-14(25-2)10-15(13)19/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1
InChIKeyHJFVYQOGLLOIMM-INIZCTEOSA-N
XLogP1.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-hydroxyethyl)acetamide
CID 56899622
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyridin-3-ylethyl)acetamide
CID 45241040
N-butyl-2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 95723294
2-[(2R)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(1,3-thiazol-4-yl)ethyl]acetamide
CID 25385501
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-phenylcyclopropyl)acetamide
CID 45196801
2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)methyl]acetamide
CID 42098345
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]acetamide
CID 24791239
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-(4-methoxypiperidin-1-yl)-2-oxoethyl]piperazin-2-one
CID 45172701
(3R)-4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 51909890
4-[(2-fluoro-4-methoxyphenyl)methyl]-3-[2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]piperazin-2-one
CID 45252575
N-butyl-2-[1-(naphthalen-2-ylmethyl)-3-oxopiperazin-2-yl]acetamide
CID 56886045
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]-N-methylacetamide
CID 45172728

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 95717662) is N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is CCCCNC(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)cc1F.
What is the InChIKey of N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is HJFVYQOGLLOIMM-INIZCTEOSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-3-4-7-20-17(23)11-16-18(24)21-8-9-22(16)12-13-5-6-14(25-2)10-15(13)19/h5-6,10,16H,3-4,7-9,11-12H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1.
What are the key properties of N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 351.42 g/mol, XLogP of 1.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 95717662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).