3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate

C17H22N2O3 — CID 171343952

IUPAC3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
SMILESCN1CCN(CCCOC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C17H22N2O3/c1-18-8-10-19(11-9-18)7-4-12-21-17(20)16-13-14-5-2-3-6-15(14)22-16/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyGGNUYNZGWZFYLI-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.23
Rot. Bonds5

About 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate

3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate (PubChem CID 171343952) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
PubChem CID171343952
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
SMILESCN1CCN(CCCOC(=O)c2cc3ccccc3o2)CC1
InChIInChI=1S/C17H22N2O3/c1-18-8-10-19(11-9-18)7-4-12-21-17(20)16-13-14-5-2-3-6-15(14)22-16/h2-3,5-6,13H,4,7-12H2,1H3
InChIKeyGGNUYNZGWZFYLI-UHFFFAOYSA-N
XLogP2.23
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzofuran-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 71757920
1-[3-(1-benzofuran-2-yl)propyl]-4-methylpiperazine
CID 170864315
2-(1-benzofuran-2-carbonyloxy)ethyl-dimethylazanium
CID 3408102
hex-5-enyl 1-benzofuran-2-carboxylate
CID 154711242
3-(4-methylpiperazin-1-yl)propyl 2,4-diaminobenzoate
CID 54161989
3-[4-(3-benzoyloxypropyl)piperazin-1-yl]propyl benzoate
CID 50896875
2-(4-methylpiperazin-1-yl)ethyl naphthalene-1-carboxylate
CID 171343955
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7194015
3-(4-methylpiperazin-1-yl)propyl 3-amino-1-benzylpyrazole-4-carboxylate
CID 4049253
2-benzamidoethyl 1-benzofuran-2-carboxylate
CID 569920
1-(1-benzofuran-2-yl)-3-morpholin-4-ylpropan-1-one;hydrochloride
CID 14509721
tert-butyl 1-benzofuran-2-carboxylate
CID 63896278

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate?
The IUPAC name of 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate (CID 171343952) is 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate?
The canonical SMILES for 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate is CN1CCN(CCCOC(=O)c2cc3ccccc3o2)CC1.
What is the InChIKey of 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate?
The InChIKey is GGNUYNZGWZFYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-18-8-10-19(11-9-18)7-4-12-21-17(20)16-13-14-5-2-3-6-15(14)22-16/h2-3,5-6,13H,4,7-12H2,1H3.
What are the key properties of 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate?
3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate is sourced from PubChem (CID 171343952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).