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

C24H29N2O3+ — CID 8969278

IUPAC5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c(C)c2c1
InChIInChI=1S/C24H28N2O3/c1-17-21-14-20(28-2)10-11-22(21)29-23(17)24(27)25-15-18-8-4-5-9-19(18)16-26-12-6-3-7-13-26/h4-5,8-11,14H,3,6-7,12-13,15-16H2,1-2H3,(H,25,27)/p+1
InChIKeyXSADLDJOFCYMBT-UHFFFAOYSA-O
MW393.51 g/mol
LogP3.25
Rot. Bonds6

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

5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide (PubChem CID 8969278) has the molecular formula C24H29N2O3+ and a molecular weight of 393.51 g/mol. Its IUPAC name is 5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
PubChem CID8969278
Molecular FormulaC24H29N2O3+
Molecular Weight393.51 g/mol
Exact Mass393.22
IUPAC Name5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc2oc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c(C)c2c1
InChIInChI=1S/C24H28N2O3/c1-17-21-14-20(28-2)10-11-22(21)29-23(17)24(27)25-15-18-8-4-5-9-19(18)16-26-12-6-3-7-13-26/h4-5,8-11,14H,3,6-7,12-13,15-16H2,1-2H3,(H,25,27)/p+1
InChIKeyXSADLDJOFCYMBT-UHFFFAOYSA-O
XLogP3.25
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-3-methyl-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide
CID 9143399
5-methoxy-3-methyl-N-(3-piperidin-1-ium-1-ylpropyl)-1-benzofuran-2-carboxamide
CID 9049025
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]benzamide
CID 9142461
N-(cyclohexylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2644358
5-methoxy-3-methyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]-1-benzofuran-2-carboxamide
CID 55659157
N-[(1-hydroxycyclobutyl)methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 111445162
N-[[4-(diethylaminomethyl)phenyl]methyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 8948017
3-methoxy-N-[[2-(pyrrolidin-1-ium-1-ylmethyl)phenyl]methyl]naphthalene-2-carboxamide
CID 9142487
5-methoxy-3-methyl-N-(3-phenylprop-2-ynyl)-1-benzofuran-2-carboxamide
CID 51332390
N-(1,3-benzothiazol-2-ylmethyl)-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55338840
N-[2-(methanesulfonamido)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 86922051
2-(2,4-dimethoxyphenyl)-N-[[2-(morpholin-4-ium-4-ylmethyl)phenyl]methyl]acetamide
CID 9481630

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide (CID 8969278) is 5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide is COc1ccc2oc(C(=O)NCc3ccccc3C[NH+]3CCCCC3)c(C)c2c1.
What is the InChIKey of 5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
The InChIKey is XSADLDJOFCYMBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H28N2O3/c1-17-21-14-20(28-2)10-11-22(21)29-23(17)24(27)25-15-18-8-4-5-9-19(18)16-26-12-6-3-7-13-26/h4-5,8-11,14H,3,6-7,12-13,15-16H2,1-2H3,(H,25,27)/p+1.
What are the key properties of 5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide?
5-methoxy-3-methyl-N-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide has a molecular weight of 393.51 g/mol, XLogP of 3.25, 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-[[2-(piperidin-1-ium-1-ylmethyl)phenyl]methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 8969278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).