N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide

C13H19N3O2 — CID 27342

IUPACN-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide
SMILESCC(=O)Nc1ccc(NCCN(C)C)c(=O)cc1
InChIInChI=1S/C13H19N3O2/c1-10(17)15-11-4-6-12(13(18)7-5-11)14-8-9-16(2)3/h4-7H,8-9H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyJSLJNUDVJHUZPB-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.98
Rot. Bonds5

About N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide

N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide (PubChem CID 27342) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide
PubChem CID27342
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide
SMILESCC(=O)Nc1ccc(NCCN(C)C)c(=O)cc1
InChIInChI=1S/C13H19N3O2/c1-10(17)15-11-4-6-12(13(18)7-5-11)14-8-9-16(2)3/h4-7H,8-9H2,1-3H3,(H,14,18)(H,15,17)
InChIKeyJSLJNUDVJHUZPB-UHFFFAOYSA-N
XLogP0.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,4,6-Cycloheptatrien-1-one, 2-((2-(diisopropylamino)ethyl)amino)-, dihydrochloride
CID 28950
1-Piperidineacetamide, N-(7-oxo-1,3,5-cycloheptatrien-1-yl)-, monohydrochloride
CID 203945
Acetamide, N-(4-(diethylamino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 205560
Acetamide, 2-(diethylamino)-N-(4-hydroxy-5-oxo-1,3,6-cycloheptatrien-1-yl)-, monohydrochloride
CID 205564
2-(1-Piperazinyl)-2,4,6-cycloheptatrien-1-one
CID 15592099
4-(2-Oxo-3,5,7-cycloheptatrien-1-yl)-1-piperazine-acetamide
CID 15592116
N-[2-[4-(7-oxocyclohepta-1,3,5-trien-1-yl)piperazin-1-yl]ethyl]acetamide
CID 15592139
2,4,6-Cycloheptatrien-1-one, 2-((2-(dimethylamino)ethyl)amino)-
CID 17665
2,4,6-Cycloheptatrien-1-one, 2-((3-(diethylamino)propyl)amino)-, dihydrochloride
CID 27346
Acetamide, N-(5-oxo-4-((2-piperidinoethyl)amino)-1,3,6-cycloheptatrien-1-yl)-
CID 27348
Acetamide, N-(4-((3-(dimethylamino)propyl)amino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 27349
Acetamide, N-(4-(methylamino)-5-oxo-1,3,6-cycloheptatrien-1-yl)-
CID 28942

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide?
The IUPAC name of N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide (CID 27342) is N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide.
What is the SMILES notation for N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide?
The canonical SMILES for N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide is CC(=O)Nc1ccc(NCCN(C)C)c(=O)cc1.
What is the InChIKey of N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide?
The InChIKey is JSLJNUDVJHUZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-10(17)15-11-4-6-12(13(18)7-5-11)14-8-9-16(2)3/h4-7H,8-9H2,1-3H3,(H,14,18)(H,15,17).
What are the key properties of N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide?
N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide has a molecular weight of 249.31 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(dimethylamino)ethylamino]-5-oxocyclohepta-1,3,6-trien-1-yl]acetamide is sourced from PubChem (CID 27342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).