5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide

C19H27N2O3+ — CID 9049025

IUPAC5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NCCC[NH+]3CCCCC3)c(C)c2c1
InChIInChI=1S/C19H26N2O3/c1-14-16-13-15(23-2)7-8-17(16)24-18(14)19(22)20-9-6-12-21-10-4-3-5-11-21/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,22)/p+1
InChIKeyFTLNMSGQBNYYPM-UHFFFAOYSA-O
MW331.44 g/mol
LogP1.94
Rot. Bonds6

About 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide

5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide (PubChem CID 9049025) has the molecular formula C19H27N2O3+ and a molecular weight of 331.44 g/mol. Its IUPAC name is 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide
PubChem CID9049025
Molecular FormulaC19H27N2O3+
Molecular Weight331.44 g/mol
Exact Mass331.20
IUPAC Name5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NCCC[NH+]3CCCCC3)c(C)c2c1
InChIInChI=1S/C19H26N2O3/c1-14-16-13-15(23-2)7-8-17(16)24-18(14)19(22)20-9-6-12-21-10-4-3-5-11-21/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,22)/p+1
InChIKeyFTLNMSGQBNYYPM-UHFFFAOYSA-O
XLogP1.94
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(cyclohexylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2644358
N-[2-(methanesulfonamido)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 86922051
N-cyclohexyl-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2671520
N-[(1-hydroxycyclobutyl)methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 111445162
5-methoxy-3-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55659157
N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55897249
N-[[4-(diethylaminomethyl)phenyl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8948017
N-(3,5-dimethoxyphenyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 7959819
5-bromo-3-methyl-N-(2-morpholin-4-ium-4-ylethyl)-1-benzofuran-2-carboxamide
CID 8852037
5-methoxy-3-methyl-N-(3-phenylprop-2-ynyl)-1-benzofuran-2-carboxamide
CID 51332390
5-fluoro-N-[2-(4-methoxyphenoxy)ethyl]-3-methyl-1-benzofuran-2-carboxamide
CID 8935487

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide?
The IUPAC name of 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide (CID 9049025) is 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)NCCC[NH+]3CCCCC3)c(C)c2c1.
What is the InChIKey of 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide?
The InChIKey is FTLNMSGQBNYYPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N2O3/c1-14-16-13-15(23-2)7-8-17(16)24-18(14)19(22)20-9-6-12-21-10-4-3-5-11-21/h7-8,13H,3-6,9-12H2,1-2H3,(H,20,22)/p+1.
What are the key properties of 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide?
5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 9049025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).