2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide

C13H17N3O2 — CID 15592116

IUPAC2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C13H17N3O2/c14-13(18)10-15-6-8-16(9-7-15)11-4-2-1-3-5-12(11)17/h1-5H,6-10H2,(H2,14,18)
InChIKeyMMETYAQBNUYKBU-UHFFFAOYSA-N
MW247.30 g/mol
LogP-0.35
Rot. Bonds3

About 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide

2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide (PubChem CID 15592116) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide
PubChem CID15592116
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide
SMILESNC(=O)CN1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C13H17N3O2/c14-13(18)10-15-6-8-16(9-7-15)11-4-2-1-3-5-12(11)17/h1-5H,6-10H2,(H2,14,18)
InChIKeyMMETYAQBNUYKBU-UHFFFAOYSA-N
XLogP-0.35
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide?
The IUPAC name of 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide (CID 15592116) is 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide.
What is the SMILES notation for 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide?
The canonical SMILES for 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide is NC(=O)CN1CCN(c2cccccc2=O)CC1.
What is the InChIKey of 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide?
The InChIKey is MMETYAQBNUYKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c14-13(18)10-15-6-8-16(9-7-15)11-4-2-1-3-5-12(11)17/h1-5H,6-10H2,(H2,14,18).
What are the key properties of 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide?
2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide has a molecular weight of 247.30 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]acetamide is sourced from PubChem (CID 15592116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).