5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide

C21H20BrNO3 — CID 18288696

IUPAC5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)C2CC2)cc1
InChIInChI=1S/C21H20BrNO3/c1-13-18-11-15(22)5-10-19(18)26-20(13)21(24)23(16-6-7-16)12-14-3-8-17(25-2)9-4-14/h3-5,8-11,16H,6-7,12H2,1-2H3
InChIKeyWFNJLMAWRMWDCN-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.32
Rot. Bonds5

About 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide

5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 18288696) has the molecular formula C21H20BrNO3 and a molecular weight of 414.30 g/mol. Its IUPAC name is 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
PubChem CID18288696
Molecular FormulaC21H20BrNO3
Molecular Weight414.30 g/mol
Exact Mass413.06
IUPAC Name5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
SMILESCOc1ccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)C2CC2)cc1
InChIInChI=1S/C21H20BrNO3/c1-13-18-11-15(22)5-10-19(18)26-20(13)21(24)23(16-6-7-16)12-14-3-8-17(25-2)9-4-14/h3-5,8-11,16H,6-7,12H2,1-2H3
InChIKeyWFNJLMAWRMWDCN-UHFFFAOYSA-N
XLogP5.32
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-5-fluoro-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 2964640
2-[(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-(oxan-4-yl)amino]acetic acid
CID 119211405
N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 27316511
N-[(3-bromophenyl)methyl]-N-[(3S)-1,1-dioxothiolan-3-yl]-5-fluoro-3-methyl-1-benzofuran-2-carboxamide
CID 41027812
5-bromo-N-butyl-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 55488103
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1,2-oxazole-5-carboxamide
CID 78811217
N-cyclopropyl-2-(2,4-dibromophenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 26378786
N-[(4-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 9498817
N-[(3R)-1,1-dioxothiolan-3-yl]-N-[(3-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide
CID 40643480
N-[(3S)-1,1-dioxothiolan-3-yl]-5-methoxy-3-methyl-N-(2-methylpropyl)-1-benzofuran-2-carboxamide
CID 30826414
N-benzyl-N-(1,1-dioxothiolan-3-yl)-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 4502955
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-methylfuran-3-carboxamide
CID 78811219

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide (CID 18288696) is 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is COc1ccc(CN(C(=O)c2oc3ccc(Br)cc3c2C)C2CC2)cc1.
What is the InChIKey of 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is WFNJLMAWRMWDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrNO3/c1-13-18-11-15(22)5-10-19(18)26-20(13)21(24)23(16-6-7-16)12-14-3-8-17(25-2)9-4-14/h3-5,8-11,16H,6-7,12H2,1-2H3.
What are the key properties of 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide?
5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 414.30 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 18288696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).