7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C16H18ClNO3 — CID 82187792

IUPAC7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCN(Cc2c(C(=O)O)oc3c(Cl)cccc23)C1
InChIInChI=1S/C16H18ClNO3/c1-10-4-3-7-18(8-10)9-12-11-5-2-6-13(17)14(11)21-15(12)16(19)20/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyJQWULPBWOJTBER-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.02
Rot. Bonds3

About 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 82187792) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID82187792
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCN(Cc2c(C(=O)O)oc3c(Cl)cccc23)C1
InChIInChI=1S/C16H18ClNO3/c1-10-4-3-7-18(8-10)9-12-11-5-2-6-13(17)14(11)21-15(12)16(19)20/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,20)
InChIKeyJQWULPBWOJTBER-UHFFFAOYSA-N
XLogP4.02
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dimethylpiperidin-1-yl)methyl]-7-fluoro-1-benzofuran-2-carboxylic acid
CID 82187801
7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187810
2-chloro-6-[(3-methylpiperidin-1-yl)methyl]phenol
CID 112553322
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
(3R)-1-[(2-chlorophenyl)methyl]-3-methylpiperidine
CID 42550070
1-benzyl-3-methylpiperidine
CID 2794856
(3S)-1-[(2-chloro-6-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24905028
1-[(2-amino-6-chlorophenyl)methyl]piperidine-3-carboxamide
CID 63745227
2-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477695
1-[(2-chloro-6-hydroxyphenyl)methyl]piperidine-3-carboxylic acid
CID 114322169
(3R)-1-[(2,6-dichlorophenyl)methyl]-N-propan-2-ylpiperidine-3-carboxamide
CID 93490056
[(3R)-1-[(2,6-dichlorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 93490177

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 82187792) is 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is CC1CCCN(Cc2c(C(=O)O)oc3c(Cl)cccc23)C1.
What is the InChIKey of 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is JQWULPBWOJTBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10-4-3-7-18(8-10)9-12-11-5-2-6-13(17)14(11)21-15(12)16(19)20/h2,5-6,10H,3-4,7-9H2,1H3,(H,19,20).
What are the key properties of 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 82187792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).