2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide

C18H26FN3O3 — CID 45192769

IUPAC2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide
SMILESCC(C)OCCNC(=O)CC1C(=O)NCCN1Cc1cccc(F)c1
InChIInChI=1S/C18H26FN3O3/c1-13(2)25-9-7-20-17(23)11-16-18(24)21-6-8-22(16)12-14-4-3-5-15(19)10-14/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyVEZJDMYQUGLZPL-UHFFFAOYSA-N
MW351.42 g/mol
LogP1.06
Rot. Bonds8

About 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide

2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide (PubChem CID 45192769) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide.

Molecular Properties

Compound Name2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide
PubChem CID45192769
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Name2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide
SMILESCC(C)OCCNC(=O)CC1C(=O)NCCN1Cc1cccc(F)c1
InChIInChI=1S/C18H26FN3O3/c1-13(2)25-9-7-20-17(23)11-16-18(24)21-6-8-22(16)12-14-4-3-5-15(19)10-14/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,20,23)(H,21,24)
InChIKeyVEZJDMYQUGLZPL-UHFFFAOYSA-N
XLogP1.06
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 ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide?
The IUPAC name of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide (CID 45192769) is 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide.
What is the SMILES notation for 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide?
The canonical SMILES for 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide is CC(C)OCCNC(=O)CC1C(=O)NCCN1Cc1cccc(F)c1.
What is the InChIKey of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide?
The InChIKey is VEZJDMYQUGLZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-13(2)25-9-7-20-17(23)11-16-18(24)21-6-8-22(16)12-14-4-3-5-15(19)10-14/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,20,23)(H,21,24).
What are the key properties of 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide?
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide has a molecular weight of 351.42 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-propan-2-yloxyethyl)acetamide is sourced from PubChem (CID 45192769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).