5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid

C15H17BrN2O3 — CID 53233133

IUPAC5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
InChIInChI=1S/C15H17BrN2O3/c16-11-5-10-6-13(15(19)20)21-14(10)12(7-11)18-8-9-1-3-17-4-2-9/h5-7,9,17-18H,1-4,8H2,(H,19,20)
InChIKeyJPSRNNAKSXAWPL-UHFFFAOYSA-N
MW353.22 g/mol
LogP3.31
Rot. Bonds4

About 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid

5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid (PubChem CID 53233133) has the molecular formula C15H17BrN2O3 and a molecular weight of 353.22 g/mol. Its IUPAC name is 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid
PubChem CID53233133
Molecular FormulaC15H17BrN2O3
Molecular Weight353.22 g/mol
Exact Mass352.04
IUPAC Name5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1
InChIInChI=1S/C15H17BrN2O3/c16-11-5-10-6-13(15(19)20)21-14(10)12(7-11)18-8-9-1-3-17-4-2-9/h5-7,9,17-18H,1-4,8H2,(H,19,20)
InChIKeyJPSRNNAKSXAWPL-UHFFFAOYSA-N
XLogP3.31
TPSA74.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
5,7-dibromo-N-pyrrolidin-3-yl-1-benzofuran-2-carboxamide
CID 119451100
5-bromo-6-(piperidin-4-ylmethylamino)-1,3-dihydrobenzimidazol-2-one
CID 79708425
5-bromo-2-methyl-N-(pyrrolidin-3-ylmethyl)aniline
CID 115208623
4-bromo-N-(piperidin-4-ylmethyl)-2-(trifluoromethyl)aniline
CID 65483818
3-bromo-5-methyl-N-(piperidin-4-ylmethyl)aniline
CID 107582312
3-(piperidin-4-ylmethylamino)benzoic acid
CID 79707352
2,4-dibromo-N-(piperidin-4-ylmethyl)benzamide
CID 114018481
5-bromo-N-(2-pyrrolidin-3-ylethyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 119533543
N-(5-bromo-2-methoxyphenyl)-3-piperidin-4-ylpropanamide
CID 62210447
5-bromo-2-(oxan-3-ylmethylamino)benzoic acid
CID 114895502
N-(4-bromothiophen-2-yl)-2-piperidin-4-ylacetamide
CID 115160642

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid (CID 53233133) is 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2cc(Br)cc(NCC3CCNCC3)c2o1.
What is the InChIKey of 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid?
The InChIKey is JPSRNNAKSXAWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O3/c16-11-5-10-6-13(15(19)20)21-14(10)12(7-11)18-8-9-1-3-17-4-2-9/h5-7,9,17-18H,1-4,8H2,(H,19,20).
What are the key properties of 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid?
5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid has a molecular weight of 353.22 g/mol, XLogP of 3.31, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(piperidin-4-ylmethylamino)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 53233133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).