5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid

C21H30N2O5 — CID 120821324

IUPAC5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)cc1C(=O)O
InChIInChI=1S/C21H30N2O5/c1-2-17-16(21(26)27)14-18(28-17)20(25)23-12-10-22(11-13-23)19(24)9-8-15-6-4-3-5-7-15/h14-15H,2-13H2,1H3,(H,26,27)
InChIKeyDKELWWLAFLEOQX-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.19
Rot. Bonds6

About 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid

5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120821324) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
PubChem CID120821324
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)cc1C(=O)O
InChIInChI=1S/C21H30N2O5/c1-2-17-16(21(26)27)14-18(28-17)20(25)23-12-10-22(11-13-23)19(24)9-8-15-6-4-3-5-7-15/h14-15H,2-13H2,1H3,(H,26,27)
InChIKeyDKELWWLAFLEOQX-UHFFFAOYSA-N
XLogP3.19
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.19
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
5-(1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl)-2-ethylfuran-3-carboxylic acid
CID 120822361
5-[2-cyclohexylethyl(methyl)carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120821607
5-[3-[(2,2-dimethylpropanoylamino)methyl]piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821755
2-ethyl-5-[4-(4-ethylbenzoyl)piperazine-1-carbonyl]furan-3-carboxylic acid
CID 120821164
2-ethyl-5-[4-(2-methylphenyl)piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120821717
5-[3-(butanoylamino)piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821552
2-ethyl-5-[4-[(2-methoxyphenyl)methyl]piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120821642
2-ethyl-5-[2-(2-methylpropyl)piperidine-1-carbonyl]furan-3-carboxylic acid
CID 120822409
1-[4-(1-benzyl-5-ethylpyrazole-4-carbonyl)piperazin-1-yl]-3-cyclopentylpropan-1-one
CID 78872072
5-[3-(butylcarbamoyl)piperidine-1-carbonyl]-2-ethylfuran-3-carboxylic acid
CID 120821560
3-cyclopentyl-1-[4-(3-cyclopentylpropanoyl)-1,4-diazepan-1-yl]propan-1-one
CID 5202328

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid (CID 120821324) is 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)N2CCN(C(=O)CCC3CCCCC3)CC2)cc1C(=O)O.
What is the InChIKey of 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is DKELWWLAFLEOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-2-17-16(21(26)27)14-18(28-17)20(25)23-12-10-22(11-13-23)19(24)9-8-15-6-4-3-5-7-15/h14-15H,2-13H2,1H3,(H,26,27).
What are the key properties of 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid?
5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 390.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120821324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).