3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C18H23NO3 — CID 82187586

IUPAC3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(C)cc(CN3CCC(C)CC3)cc12
InChIInChI=1S/C18H23NO3/c1-11-4-6-19(7-5-11)10-14-8-12(2)16-15(9-14)13(3)17(22-16)18(20)21/h8-9,11H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyDIXNVGKIWPADSW-UHFFFAOYSA-N
MW301.39 g/mol
LogP3.98
Rot. Bonds3

About 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 82187586) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID82187586
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2c(C)cc(CN3CCC(C)CC3)cc12
InChIInChI=1S/C18H23NO3/c1-11-4-6-19(7-5-11)10-14-8-12(2)16-15(9-14)13(3)17(22-16)18(20)21/h8-9,11H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyDIXNVGKIWPADSW-UHFFFAOYSA-N
XLogP3.98
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-fluoro-3-methyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 82187610
7-ethyl-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187594
7-fluoro-3-methyl-5-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187612
3-methyl-5-[(4-methylpiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43621030
7-fluoro-3-methyl-5-(piperidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187611
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
4-methyl-1-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine
CID 53443850
azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone
CID 53105341
5-methyl-4-[(4-methylpiperidin-1-yl)methyl]furan-2-carbohydrazide
CID 63569181
5-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]-3-methylfuran-2-carboxylic acid
CID 106836377
2-[4-[(4-hydroxy-3,5-dimethylphenyl)methyl]piperazin-1-yl]acetic acid
CID 65055872
4-[(4-methylpiperidin-1-yl)methyl]benzenesulfonic acid
CID 94830309

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 82187586) is 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2c(C)cc(CN3CCC(C)CC3)cc12.
What is the InChIKey of 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is DIXNVGKIWPADSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3/c1-11-4-6-19(7-5-11)10-14-8-12(2)16-15(9-14)13(3)17(22-16)18(20)21/h8-9,11H,4-7,10H2,1-3H3,(H,20,21).
What are the key properties of 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-5-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).