N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride

C21H23ClFN3O2 — CID 45261167

IUPACN-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride
SMILESCl.O=C(NCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2.ClH/c22-18-6-4-17(5-7-18)21(26)23-9-10-24-11-13-25(14-12-24)19-3-1-2-16-8-15-27-20(16)19;/h1-8,15H,9-14H2,(H,23,26);1H
InChIKeyXHXNQIJLTLMRIM-UHFFFAOYSA-N
MW403.89 g/mol
LogP3.55
Rot. Bonds5

About N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride

N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride (PubChem CID 45261167) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride
PubChem CID45261167
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC NameN-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride
SMILESCl.O=C(NCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1
InChIInChI=1S/C21H22FN3O2.ClH/c22-18-6-4-17(5-7-18)21(26)23-9-10-24-11-13-25(14-12-24)19-3-1-2-16-8-15-27-20(16)19;/h1-8,15H,9-14H2,(H,23,26);1H
InChIKeyXHXNQIJLTLMRIM-UHFFFAOYSA-N
XLogP3.55
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride (CID 45261167) is N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride is Cl.O=C(NCCN1CCN(c2cccc3ccoc23)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride?
The InChIKey is XHXNQIJLTLMRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2.ClH/c22-18-6-4-17(5-7-18)21(26)23-9-10-24-11-13-25(14-12-24)19-3-1-2-16-8-15-27-20(16)19;/h1-8,15H,9-14H2,(H,23,26);1H.
What are the key properties of N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride?
N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride has a molecular weight of 403.89 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1-benzofuran-7-yl)piperazin-1-yl]ethyl]-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 45261167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).