N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide

C22H18BrNO3 — CID 90817070

IUPACN-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccc3c(Br)c(O)ccc3c2)oc2ccccc12
InChIInChI=1S/C22H18BrNO3/c1-13-16-5-3-4-6-19(16)27-21(13)22(26)24(2)12-14-7-9-17-15(11-14)8-10-18(25)20(17)23/h3-11,25H,12H2,1-2H3
InChIKeyFEKOEJHSOGMYIN-UHFFFAOYSA-N
MW424.29 g/mol
LogP5.63
Rot. Bonds3

About N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide

N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide (PubChem CID 90817070) has the molecular formula C22H18BrNO3 and a molecular weight of 424.29 g/mol. Its IUPAC name is N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
PubChem CID90817070
Molecular FormulaC22H18BrNO3
Molecular Weight424.29 g/mol
Exact Mass423.05
IUPAC NameN-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)Cc2ccc3c(Br)c(O)ccc3c2)oc2ccccc12
InChIInChI=1S/C22H18BrNO3/c1-13-16-5-3-4-6-19(16)27-21(13)22(26)24(2)12-14-7-9-17-15(11-14)8-10-18(25)20(17)23/h3-11,25H,12H2,1-2H3
InChIKeyFEKOEJHSOGMYIN-UHFFFAOYSA-N
XLogP5.63
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.29
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 86587384
5-bromo-2-hydroxy-N-methyl-N-(naphthalen-2-ylmethyl)benzamide
CID 43016464
5-bromo-N,3-dimethyl-N-(pyridin-2-ylmethyl)-1-benzofuran-2-carboxamide
CID 71888966
N-(3-amino-2,2-dimethylpropyl)-N,3-dimethyl-1-benzofuran-2-carboxamide;hydrochloride
CID 119656949
N-benzyl-5-(diethylsulfamoyl)-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 15987906
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-3-(phenoxymethyl)-1-benzofuran-2-carboxamide
CID 32517009
N-(2-hydroxyethyl)-3-methyl-N-prop-2-enyl-1-benzofuran-2-carboxamide
CID 115776106
N-methyl-N-(naphthalen-2-ylmethyl)-2-oxochromene-3-carboxamide
CID 18115026
N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 7718952
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
N-[(3-bromophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 40850732
N-benzyl-N-methyl-4-oxochromene-2-carboxamide
CID 4056065

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide (CID 90817070) is N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)Cc2ccc3c(Br)c(O)ccc3c2)oc2ccccc12.
What is the InChIKey of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide?
The InChIKey is FEKOEJHSOGMYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3/c1-13-16-5-3-4-6-19(16)27-21(13)22(26)24(2)12-14-7-9-17-15(11-14)8-10-18(25)20(17)23/h3-11,25H,12H2,1-2H3.
What are the key properties of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide?
N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide has a molecular weight of 424.29 g/mol, XLogP of 5.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 90817070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).