ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate

C19H27N3O3 — CID 112502760

IUPACethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-2-25-19(24)18(23)20-15-7-9-17(10-8-15)22-13-11-21(12-14-22)16-5-3-4-6-16/h7-10,16H,2-6,11-14H2,1H3,(H,20,23)
InChIKeyPURBHTXRRNMEPK-UHFFFAOYSA-N
MW345.44 g/mol
LogP2.25
Rot. Bonds4

About ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate

ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate (PubChem CID 112502760) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate
PubChem CID112502760
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nameethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(N2CCN(C3CCCC3)CC2)cc1
InChIInChI=1S/C19H27N3O3/c1-2-25-19(24)18(23)20-15-7-9-17(10-8-15)22-13-11-21(12-14-22)16-5-3-4-6-16/h7-10,16H,2-6,11-14H2,1H3,(H,20,23)
InChIKeyPURBHTXRRNMEPK-UHFFFAOYSA-N
XLogP2.25
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]-2-methylpropanamide
CID 112502772
N-[4-(4-cyclohexylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 112502775
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]pyridine-4-carboxamide
CID 112502757
ethyl 4-[(4-pyrrolidin-1-ylphenyl)carbamoyl]piperidine-1-carboxylate
CID 41491893
methyl 2-oxo-2-(4-pyrrolidin-1-ylanilino)acetate
CID 112617224
4-(4-cyclohexylpiperazin-1-yl)benzohydrazide
CID 20655195
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-3-(oxan-4-yl)urea
CID 110621034
ethyl 1-[2-oxo-2-(4-piperidin-1-ylanilino)acetyl]piperidine-4-carboxylate
CID 108504241
N-[4-(4-cyclopentylpiperazin-1-yl)phenyl]-2-(oxan-2-yl)acetamide
CID 110621036
1-[4-(4-cyclopentylpiperazin-1-yl)phenyl]ethanone
CID 10149338
4-(4-cyclopentylpiperazin-1-yl)-N-(ethylsulfamoyl)aniline
CID 110621030
1-[4-(4-cyclopropylpiperazin-1-yl)phenyl]-3-phenylurea
CID 110288066

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate (CID 112502760) is ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(N2CCN(C3CCCC3)CC2)cc1.
What is the InChIKey of ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate?
The InChIKey is PURBHTXRRNMEPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-2-25-19(24)18(23)20-15-7-9-17(10-8-15)22-13-11-21(12-14-22)16-5-3-4-6-16/h7-10,16H,2-6,11-14H2,1H3,(H,20,23).
What are the key properties of ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate?
ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate has a molecular weight of 345.44 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-cyclopentylpiperazin-1-yl)anilino]-2-oxoacetate is sourced from PubChem (CID 112502760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).