N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide

C16H19BrN2O2 — CID 119475221

IUPACN-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCC(N)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C16H19BrN2O2/c1-9-13-8-10(17)2-7-14(13)21-15(9)16(20)19-12-5-3-11(18)4-6-12/h2,7-8,11-12H,3-6,18H2,1H3,(H,19,20)
InChIKeyPEAYNTKRPJDJDH-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.50
Rot. Bonds2

About N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide

N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide (PubChem CID 119475221) has the molecular formula C16H19BrN2O2 and a molecular weight of 351.24 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
PubChem CID119475221
Molecular FormulaC16H19BrN2O2
Molecular Weight351.24 g/mol
Exact Mass350.06
IUPAC NameN-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCC(N)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C16H19BrN2O2/c1-9-13-8-10(17)2-7-14(13)21-15(9)16(20)19-12-5-3-11(18)4-6-12/h2,7-8,11-12H,3-6,18H2,1H3,(H,19,20)
InChIKeyPEAYNTKRPJDJDH-UHFFFAOYSA-N
XLogP3.50
TPSA68.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-methyl-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 3947407
N-(4-aminocyclohexyl)-5-chloro-3-methyl-1-benzofuran-2-carboxamide
CID 119476472
5-bromo-N-(1,1-dioxothiolan-3-yl)-3-methyl-1-benzofuran-2-carboxamide
CID 44841757
5-bromo-3-methyl-N-(2-methylpiperidin-4-yl)-1-benzofuran-2-carboxamide;hydrochloride
CID 120602547
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-bromo-3-methyl-1-benzofuran-2-carboxamide
CID 16589755
N-cyclopentyl-3,5-dimethyl-1-benzofuran-2-carboxamide
CID 16648842
N-cyclohexyl-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 2671520
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 5-bromo-3-methyl-1-benzofuran-2-carboxylate
CID 3914686
5-bromo-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-3-methyl-1-benzofuran-2-carboxamide
CID 107847340
(5-bromo-3-methyl-1-benzofuran-2-yl)-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 79403347
(5-bromo-3-methyl-1-benzofuran-2-yl)-(2,5-dimethylphenyl)methanone
CID 28880635
(5-bromofuran-2-yl)-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 113437676

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide (CID 119475221) is N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC2CCC(N)CC2)oc2ccc(Br)cc12.
What is the InChIKey of N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide?
The InChIKey is PEAYNTKRPJDJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O2/c1-9-13-8-10(17)2-7-14(13)21-15(9)16(20)19-12-5-3-11(18)4-6-12/h2,7-8,11-12H,3-6,18H2,1H3,(H,19,20).
What are the key properties of N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide?
N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide has a molecular weight of 351.24 g/mol, XLogP of 3.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-5-bromo-3-methyl-1-benzofuran-2-carboxamide is sourced from PubChem (CID 119475221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).