[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

C22H27BrN2O3 — CID 60550137

IUPAC[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C22H27BrN2O3/c1-14-5-9-24(10-6-14)21(26)16-7-11-25(12-8-16)22(27)20-15(2)18-13-17(23)3-4-19(18)28-20/h3-4,13-14,16H,5-12H2,1-2H3
InChIKeyMUVRWIRDSVYAGN-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.61
Rot. Bonds2

About [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone

[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 60550137) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID60550137
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1c(C(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)oc2ccc(Br)cc12
InChIInChI=1S/C22H27BrN2O3/c1-14-5-9-24(10-6-14)21(26)16-7-11-25(12-8-16)22(27)20-15(2)18-13-17(23)3-4-19(18)28-20/h3-4,13-14,16H,5-12H2,1-2H3
InChIKeyMUVRWIRDSVYAGN-UHFFFAOYSA-N
XLogP4.61
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

[1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 47067179
(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)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62370952
[4-(3-aminopropoxy)piperidin-1-yl]-(5-bromo-3-methyl-1-benzofuran-2-yl)methanone
CID 119662106
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methanone
CID 95751379
tert-butyl 4-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperazine-1-carboxylate
CID 46513566
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 112763030
(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979209
5-bromo-3-methyl-N-(4-methylcyclohexyl)-1-benzofuran-2-carboxamide
CID 3947407
N-(5-bromo-2-pyridinyl)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)piperidine-4-carboxamide
CID 55932274
5-bromo-3-methyl-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-1-benzofuran-2-carboxamide
CID 16573952
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 986583

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 60550137) is [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is Cc1c(C(=O)N2CCC(C(=O)N3CCC(C)CC3)CC2)oc2ccc(Br)cc12.
What is the InChIKey of [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is MUVRWIRDSVYAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-14-5-9-24(10-6-14)21(26)16-7-11-25(12-8-16)22(27)20-15(2)18-13-17(23)3-4-19(18)28-20/h3-4,13-14,16H,5-12H2,1-2H3.
What are the key properties of [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
[1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 447.37 g/mol, XLogP of 4.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 60550137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).