N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide

C21H22N2O3 — CID 78865957

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCN3CCc4ccccc4C3)oc12
InChIInChI=1S/C21H22N2O3/c1-25-18-8-4-7-16-13-19(26-20(16)18)21(24)22-10-12-23-11-9-15-5-2-3-6-17(15)14-23/h2-8,13H,9-12,14H2,1H3,(H,22,24)
InChIKeyCYCNBLLQBNPJDU-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.23
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 78865957) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
PubChem CID78865957
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
SMILESCOc1cccc2cc(C(=O)NCCN3CCc4ccccc4C3)oc12
InChIInChI=1S/C21H22N2O3/c1-25-18-8-4-7-16-13-19(26-20(16)18)21(24)22-10-12-23-11-9-15-5-2-3-6-17(15)14-23/h2-8,13H,9-12,14H2,1H3,(H,22,24)
InChIKeyCYCNBLLQBNPJDU-UHFFFAOYSA-N
XLogP3.23
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)propyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78866653
N-hexyl-7-methoxy-1-benzofuran-2-carboxamide
CID 78870029
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methoxybenzamide
CID 39614122
N-[2-(1-benzofuran-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 99809958
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(3-fluoro-4-methoxyphenyl)acetamide
CID 37496065
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-7-methoxy-1-benzofuran-2-carboxamide
CID 78900189
7-methoxy-N-methyl-1-benzofuran-2-carboxamide
CID 53281820
7-methoxy-N-[2-(oxan-4-ylsulfanyl)ethyl]-1-benzofuran-2-carboxamide
CID 86265197
7-methoxy-N-[2-(3-thiophen-3-ylpyrazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 91629208
7-methoxy-N-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]-1-benzofuran-2-carboxamide
CID 121169592
7-methoxy-N-(thiophen-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 121083749
7-methoxy-N-[2-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)oxyethyl]-1-benzofuran-2-carboxamide
CID 90492054

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide (CID 78865957) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide is COc1cccc2cc(C(=O)NCCN3CCc4ccccc4C3)oc12.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide?
The InChIKey is CYCNBLLQBNPJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-25-18-8-4-7-16-13-19(26-20(16)18)21(24)22-10-12-23-11-9-15-5-2-3-6-17(15)14-23/h2-8,13H,9-12,14H2,1H3,(H,22,24).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 78865957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).