N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

C27H28N4O3 — CID 59636761

IUPACN-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIInChI=1S/C27H28N4O3/c32-23-8-3-5-20(17-23)19-29-27(33)25-18-21-6-4-9-24(26(21)34-25)31-15-13-30(14-16-31)12-10-22-7-1-2-11-28-22/h1-9,11,17-18,32H,10,12-16,19H2,(H,29,33)
InChIKeyPAQCZDXYXLCTFI-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.83
Rot. Bonds7

About N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide

N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636761) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636761
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC NameN-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESO=C(NCc1cccc(O)c1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1
InChIInChI=1S/C27H28N4O3/c32-23-8-3-5-20(17-23)19-29-27(33)25-18-21-6-4-9-24(26(21)34-25)31-15-13-30(14-16-31)12-10-22-7-1-2-11-28-22/h1-9,11,17-18,32H,10,12-16,19H2,(H,29,33)
InChIKeyPAQCZDXYXLCTFI-UHFFFAOYSA-N
XLogP3.83
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636761) is N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is O=C(NCc1cccc(O)c1)c1cc2cccc(N3CCN(CCc4ccccn4)CC3)c2o1.
What is the InChIKey of N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is PAQCZDXYXLCTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c32-23-8-3-5-20(17-23)19-29-27(33)25-18-21-6-4-9-24(26(21)34-25)31-15-13-30(14-16-31)12-10-22-7-1-2-11-28-22/h1-9,11,17-18,32H,10,12-16,19H2,(H,29,33).
What are the key properties of N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-hydroxyphenyl)methyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).