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

C29H32N4O3 — CID 59636764

IUPACN-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1
InChIInChI=1S/C29H32N4O3/c1-35-25-9-4-6-22(20-25)11-14-31-29(34)27-21-23-7-5-10-26(28(23)36-27)33-18-16-32(17-19-33)15-12-24-8-2-3-13-30-24/h2-10,13,20-21H,11-12,14-19H2,1H3,(H,31,34)
InChIKeyXZAFUXOIMPHIRT-UHFFFAOYSA-N
MW484.60 g/mol
LogP4.17
Rot. Bonds9

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

N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (PubChem CID 59636764) has the molecular formula C29H32N4O3 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
PubChem CID59636764
Molecular FormulaC29H32N4O3
Molecular Weight484.60 g/mol
Exact Mass484.25
IUPAC NameN-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide
SMILESCOc1cccc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1
InChIInChI=1S/C29H32N4O3/c1-35-25-9-4-6-22(20-25)11-14-31-29(34)27-21-23-7-5-10-26(28(23)36-27)33-18-16-32(17-19-33)15-12-24-8-2-3-13-30-24/h2-10,13,20-21H,11-12,14-19H2,1H3,(H,31,34)
InChIKeyXZAFUXOIMPHIRT-UHFFFAOYSA-N
XLogP4.17
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.60
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide (CID 59636764) is N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is COc1cccc(CCNC(=O)c2cc3cccc(N4CCN(CCc5ccccn5)CC4)c3o2)c1.
What is the InChIKey of N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
The InChIKey is XZAFUXOIMPHIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O3/c1-35-25-9-4-6-22(20-25)11-14-31-29(34)27-21-23-7-5-10-26(28(23)36-27)33-18-16-32(17-19-33)15-12-24-8-2-3-13-30-24/h2-10,13,20-21H,11-12,14-19H2,1H3,(H,31,34).
What are the key properties of N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide?
N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxyphenyl)ethyl]-7-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 59636764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).