prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate

C20H25N3O2 — CID 91677207

IUPACprop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate
SMILESC=CCOC(=O)c1cc(-n2cccc2)ccc1N1CCN(CC)CC1
InChIInChI=1S/C20H25N3O2/c1-3-15-25-20(24)18-16-17(22-9-5-6-10-22)7-8-19(18)23-13-11-21(4-2)12-14-23/h3,5-10,16H,1,4,11-15H2,2H3
InChIKeyIVPHPUKFLJLIQA-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.96
Rot. Bonds6

About prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate

prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate (PubChem CID 91677207) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate
PubChem CID91677207
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Nameprop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate
SMILESC=CCOC(=O)c1cc(-n2cccc2)ccc1N1CCN(CC)CC1
InChIInChI=1S/C20H25N3O2/c1-3-15-25-20(24)18-16-17(22-9-5-6-10-22)7-8-19(18)23-13-11-21(4-2)12-14-23/h3,5-10,16H,1,4,11-15H2,2H3
InChIKeyIVPHPUKFLJLIQA-UHFFFAOYSA-N
XLogP2.96
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-(4-methylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677188
ethyl 2-(4-ethylpiperazin-1-yl)-5-[methyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 91677183
prop-2-enyl 2-morpholin-4-yl-5-propan-2-ylbenzoate
CID 143243225
methyl 2-(4-ethylpiperazin-1-yl)benzoate
CID 99973041
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
2-(4-ethylpiperazin-1-yl)-5-(methylamino)benzamide
CID 91677313
bis(prop-2-enyl) benzene-1,2-dicarboxylate
CID 8560
ethyl 4-amino-3-(4-ethylpiperazin-1-yl)benzoate
CID 82785705
propyl 5-amino-2-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 129450821
N-[5-amino-2-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 91675791
propyl 5-amino-2-(4-methylpiperazin-1-yl)benzoate
CID 56737132
N-[3-amino-4-(4-ethylpiperazin-1-yl)phenyl]-2-chlorobenzamide
CID 91676128

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate?
The IUPAC name of prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate (CID 91677207) is prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate.
What is the SMILES notation for prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate?
The canonical SMILES for prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate is C=CCOC(=O)c1cc(-n2cccc2)ccc1N1CCN(CC)CC1.
What is the InChIKey of prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate?
The InChIKey is IVPHPUKFLJLIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-3-15-25-20(24)18-16-17(22-9-5-6-10-22)7-8-19(18)23-13-11-21(4-2)12-14-23/h3,5-10,16H,1,4,11-15H2,2H3.
What are the key properties of prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate?
prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate has a molecular weight of 339.44 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(4-ethylpiperazin-1-yl)-5-pyrrol-1-ylbenzoate is sourced from PubChem (CID 91677207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).