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

C25H24BrNO3 — CID 86587384

IUPACN-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide
SMILESCCCCc1oc2ccccc2c1C(=O)N(C)Cc1ccc2c(Br)c(O)ccc2c1
InChIInChI=1S/C25H24BrNO3/c1-3-4-8-22-23(19-7-5-6-9-21(19)30-22)25(29)27(2)15-16-10-12-18-17(14-16)11-13-20(28)24(18)26/h5-7,9-14,28H,3-4,8,15H2,1-2H3
InChIKeyHUKNEKRNHVQQGY-UHFFFAOYSA-N
MW466.38 g/mol
LogP6.67
Rot. Bonds6

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

N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 86587384) has the molecular formula C25H24BrNO3 and a molecular weight of 466.38 g/mol. Its IUPAC name is N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide
PubChem CID86587384
Molecular FormulaC25H24BrNO3
Molecular Weight466.38 g/mol
Exact Mass465.09
IUPAC NameN-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide
SMILESCCCCc1oc2ccccc2c1C(=O)N(C)Cc1ccc2c(Br)c(O)ccc2c1
InChIInChI=1S/C25H24BrNO3/c1-3-4-8-22-23(19-7-5-6-9-21(19)30-22)25(29)27(2)15-16-10-12-18-17(14-16)11-13-20(28)24(18)26/h5-7,9-14,28H,3-4,8,15H2,1-2H3
InChIKeyHUKNEKRNHVQQGY-UHFFFAOYSA-N
XLogP6.67
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-1-benzofuran-3-carboxamide
CID 86587378
N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-N,3-dimethyl-1-benzofuran-2-carboxamide
CID 90817070
2-butyl-N-methyl-1-benzofuran-3-carboxamide
CID 141114520
(2-butyl-1-benzofuran-3-yl) N-[[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-N-butylcarbamate
CID 69138611
bis(2-hexyl-1-benzofuran-3-yl)methanone
CID 102288992
10-bromo-2-butylanthracene
CID 155699730
5-bromo-2-hydroxy-N-methyl-N-(naphthalen-2-ylmethyl)benzamide
CID 43016464
4-N-[(2-butyl-1-benzofuran-3-yl)methyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 60594549
N-[5-bromo-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]-2-butyl-1-benzofuran-3-carboxamide
CID 10229771
2-butyl-N-[[2-[2-(dimethylamino)ethoxy]-4-pyridinyl]methyl]-1-benzofuran-3-carboxamide
CID 167935809
methyl 2-hexyl-1-benzofuran-3-carboxylate
CID 102288995
2-butyl-N-[[5-phenyl-6-(2H-tetrazol-5-ylmethoxy)naphthalen-2-yl]methyl]-1-benzofuran-3-carboxamide
CID 10143235

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide (CID 86587384) is N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide is CCCCc1oc2ccccc2c1C(=O)N(C)Cc1ccc2c(Br)c(O)ccc2c1.
What is the InChIKey of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is HUKNEKRNHVQQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrNO3/c1-3-4-8-22-23(19-7-5-6-9-21(19)30-22)25(29)27(2)15-16-10-12-18-17(14-16)11-13-20(28)24(18)26/h5-7,9-14,28H,3-4,8,15H2,1-2H3.
What are the key properties of N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide?
N-[(5-bromo-6-hydroxynaphthalen-2-yl)methyl]-2-butyl-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 466.38 g/mol, XLogP of 6.67, 6 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]-2-butyl-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 86587384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).