3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate

C21H23N3O3 — CID 171357818

IUPAC3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
SMILESO=C(OCCCN1CCN(c2ccncc2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C21H23N3O3/c25-21(20-16-17-4-1-2-5-19(17)27-20)26-15-3-10-23-11-13-24(14-12-23)18-6-8-22-9-7-18/h1-2,4-9,16H,3,10-15H2
InChIKeyLHUNAHOZEVLINA-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.20
Rot. Bonds6

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

3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate (PubChem CID 171357818) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
PubChem CID171357818
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate
SMILESO=C(OCCCN1CCN(c2ccncc2)CC1)c1cc2ccccc2o1
InChIInChI=1S/C21H23N3O3/c25-21(20-16-17-4-1-2-5-19(17)27-20)26-15-3-10-23-11-13-24(14-12-23)18-6-8-22-9-7-18/h1-2,4-9,16H,3,10-15H2
InChIKeyLHUNAHOZEVLINA-UHFFFAOYSA-N
XLogP3.20
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Furegrelate
CID 3437
Sodium 5-(3-pyridinylmethyl)-2-benzofurancarboxylate
CID 23663954
Furegrelate Sodium
CID 23724912
Ethyl 3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 489114
1-Benzofuran-2-yl-[4-(2-pyridin-3-yloxyethyl)piperazin-1-yl]methanone
CID 71724951
(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-3-yl)prop-2-en-1-one bromide
CID 122195338
(E)-1-(1-benzofuran-2-yl)-3-(1-benzylpyridin-1-ium-4-yl)prop-2-en-1-one bromide
CID 122195627
1-[4-[3-(4-Pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]propan-1-one
CID 155521219
1-[4-[3-(4-Pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]ethanone
CID 155553614
1-[4-[4-(4-Pyridin-4-ylpiperazin-1-yl)butoxy]phenyl]propan-1-one
CID 155569239
Phenyl-[4-[3-(4-pyridin-4-ylpiperazin-1-yl)propoxy]phenyl]methanone
CID 162658474
Ethyl 3-ethyl-4-{3-[(3-pyridylmethyl)amino]propoxy}benzo[d]furan-2-carboxylate
CID 489116

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate?
The IUPAC name of 3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate (CID 171357818) is 3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate.
What is the SMILES notation for 3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate?
The canonical SMILES for 3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate is O=C(OCCCN1CCN(c2ccncc2)CC1)c1cc2ccccc2o1.
What is the InChIKey of 3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate?
The InChIKey is LHUNAHOZEVLINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21(20-16-17-4-1-2-5-19(17)27-20)26-15-3-10-23-11-13-24(14-12-23)18-6-8-22-9-7-18/h1-2,4-9,16H,3,10-15H2.
What are the key properties of 3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate?
3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate has a molecular weight of 365.43 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-4-ylpiperazin-1-yl)propyl 1-benzofuran-2-carboxylate is sourced from PubChem (CID 171357818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).