5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide

C22H24ClN2O2+ — CID 9143399

IUPAC5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2C[NH+]2CCCC2)oc2ccc(Cl)cc12
InChIInChI=1S/C22H23ClN2O2/c1-15-19-12-18(23)8-9-20(19)27-21(15)22(26)24-13-16-6-2-3-7-17(16)14-25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,24,26)/p+1
InChIKeyOSZGYLLBSLSHDT-UHFFFAOYSA-O
MW383.90 g/mol
LogP3.50
Rot. Bonds5

About 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide

5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 9143399) has the molecular formula C22H24ClN2O2+ and a molecular weight of 383.90 g/mol. Its IUPAC name is 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID9143399
Molecular FormulaC22H24ClN2O2+
Molecular Weight383.90 g/mol
Exact Mass383.15
IUPAC Name5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NCc2ccccc2C[NH+]2CCCC2)oc2ccc(Cl)cc12
InChIInChI=1S/C22H23ClN2O2/c1-15-19-12-18(23)8-9-20(19)27-21(15)22(26)24-13-16-6-2-3-7-17(16)14-25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,24,26)/p+1
InChIKeyOSZGYLLBSLSHDT-UHFFFAOYSA-O
XLogP3.50
TPSA46.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 8969278
N-(2-benzamidoethyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 134046532
5-chloro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 7692988
5-chloro-3-methyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 40708349
2-(3-chlorophenyl)-5-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]triazole-4-carboxamide
CID 9361926
N-[[2-(hydroxymethyl)phenyl]methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 110902400
N-(4-amino-4-oxobutyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 47189063
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]acetamide
CID 8810728
5-chloro-N-[2-(ethylamino)-2-oxoethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 17427942
N-[(2-chlorophenyl)methyl]-5-[cyclohexyl(methyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxamide
CID 22422461
5-chloro-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-methyl-1-benzofuran-2-carboxamide
CID 47016896
3-[(5-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]-2,2-dimethylpropanoic acid
CID 81367767

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 9143399) is 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide is Cc1c(C(=O)NCc2ccccc2C[NH+]2CCCC2)oc2ccc(Cl)cc12.
What is the InChIKey of 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is OSZGYLLBSLSHDT-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23ClN2O2/c1-15-19-12-18(23)8-9-20(19)27-21(15)22(26)24-13-16-6-2-3-7-17(16)14-25-10-4-5-11-25/h2-3,6-9,12H,4-5,10-11,13-14H2,1H3,(H,24,26)/p+1.
What are the key properties of 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 383.90 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9143399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).