2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid

C21H24N2O5 — CID 120821164

IUPAC2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3cc(C(=O)O)c(CC)o3)CC2)cc1
InChIInChI=1S/C21H24N2O5/c1-3-14-5-7-15(8-6-14)19(24)22-9-11-23(12-10-22)20(25)18-13-16(21(26)27)17(4-2)28-18/h5-8,13H,3-4,9-12H2,1-2H3,(H,26,27)
InChIKeyHKOSUZLKFPZMKV-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.70
Rot. Bonds5

About 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid

2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid (PubChem CID 120821164) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid
PubChem CID120821164
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid
SMILESCCc1ccc(C(=O)N2CCN(C(=O)c3cc(C(=O)O)c(CC)o3)CC2)cc1
InChIInChI=1S/C21H24N2O5/c1-3-14-5-7-15(8-6-14)19(24)22-9-11-23(12-10-22)20(25)18-13-16(21(26)27)17(4-2)28-18/h5-8,13H,3-4,9-12H2,1-2H3,(H,26,27)
InChIKeyHKOSUZLKFPZMKV-UHFFFAOYSA-N
XLogP2.70
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4-acetylpiperazine-1-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120820566
2-ethyl-5-(4-ethyl-4-hydroxypiperidine-1-carbonyl)furan-3-carboxylic acid
CID 120822043
[4-(5-ethyl-4-methylfuran-2-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 71967719
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822361
2-ethyl-5-(4-ethylazepane-1-carbonyl)furan-3-carboxylic acid
CID 120822394
2-ethyl-5-[4-(2-methylphenyl)piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120821717
5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821324
2-ethyl-5-(5-fluoro-3,6-dihydro-2H-pyridine-1-carbonyl)furan-3-carboxylic acid
CID 120822739
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
[4-[4-(dimethylamino)benzoyl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 32770513
2-ethyl-5-[4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120821642
5-(3,5-dimethylmorpholine-4-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822008

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid?
The IUPAC name of 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid (CID 120821164) is 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid?
The canonical SMILES for 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid is CCc1ccc(C(=O)N2CCN(C(=O)c3cc(C(=O)O)c(CC)o3)CC2)cc1.
What is the InChIKey of 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid?
The InChIKey is HKOSUZLKFPZMKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-14-5-7-15(8-6-14)19(24)22-9-11-23(12-10-22)20(25)18-13-16(21(26)27)17(4-2)28-18/h5-8,13H,3-4,9-12H2,1-2H3,(H,26,27).
What are the key properties of 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid?
2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid has a molecular weight of 384.43 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid is sourced from PubChem (CID 120821164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).