5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid

C16H23NO4 — CID 120821924

IUPAC5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CC(C)CCCC2C)cc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-13-12(16(19)20)8-14(21-13)15(18)17-9-10(2)6-5-7-11(17)3/h8,10-11H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyLHTVJDPGVXCCDM-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.19
Rot. Bonds3

About 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid

5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid (PubChem CID 120821924) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid
PubChem CID120821924
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CC(C)CCCC2C)cc1C(=O)O
InChIInChI=1S/C16H23NO4/c1-4-13-12(16(19)20)8-14(21-13)15(18)17-9-10(2)6-5-7-11(17)3/h8,10-11H,4-7,9H2,1-3H3,(H,19,20)
InChIKeyLHTVJDPGVXCCDM-UHFFFAOYSA-N
XLogP3.19
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-(2-methyl-4-phenylpyrrolidine-1-carbonyl)furan-3-carboxylic acid
CID 120822598
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822361
5-(3,5-dimethylmorpholine-4-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822008
2-ethyl-5-[2-(2-methylpropyl)piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120822409
5-[2-(diethylcarbamoyl)pyrrolidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821447
5-(4-acetylpiperazine-1-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120820566
2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid
CID 120822394
2-ethyl-5-(3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl)furan-3-carboxylic acid
CID 120820891
2-ethyl-5-[(2-methylcyclohexyl)carbamoyl]furan-3-carboxylic acid
CID 120820629
2-ethyl-5-(4-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carbonyl)furan-3-carboxylic acid
CID 120820779
5-[3-[(2,2-dimethylpropanoylamino)methyl]piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821755
5-[3-(butanoylamino)piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821552

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid (CID 120821924) is 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)N2CC(C)CCCC2C)cc1C(=O)O.
What is the InChIKey of 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid?
The InChIKey is LHTVJDPGVXCCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-13-12(16(19)20)8-14(21-13)15(18)17-9-10(2)6-5-7-11(17)3/h8,10-11H,4-7,9H2,1-3H3,(H,19,20).
What are the key properties of 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid?
5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-dimethylazepane-1-carbonyl)-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120821924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).