N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide

C17H22BrNO2 — CID 104702788

IUPACN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)NCc2cc(Br)cc3c2OCC3)CC1
InChIInChI=1S/C17H22BrNO2/c1-11-2-4-12(5-3-11)17(20)19-10-14-9-15(18)8-13-6-7-21-16(13)14/h8-9,11-12H,2-7,10H2,1H3,(H,19,20)
InChIKeyNWNGRYDQZYOIJF-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.83
Rot. Bonds3

About N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide

N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide (PubChem CID 104702788) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
PubChem CID104702788
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC NameN-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide
SMILESCC1CCC(C(=O)NCc2cc(Br)cc3c2OCC3)CC1
InChIInChI=1S/C17H22BrNO2/c1-11-2-4-12(5-3-11)17(20)19-10-14-9-15(18)8-13-6-7-21-16(13)14/h8-9,11-12H,2-7,10H2,1H3,(H,19,20)
InChIKeyNWNGRYDQZYOIJF-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclopentane-1-carboxamide
CID 104702476
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 104702810
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-methyloxolane-3-carboxamide
CID 104702859
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 104702727
(2R)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidine-2-carboxamide
CID 104914712
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-1,4-dioxane-2-carboxamide
CID 104702750
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylbutanamide
CID 104702736
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-cyclohexylurea
CID 104702895
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxamide
CID 104702626
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(methylamino)propanamide
CID 113443019
(3Z)-3-amino-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-hydroxyimino-2-methylpropanamide
CID 104703268
2-(aminomethyl)-N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-ethylbutanamide
CID 104702479

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide (CID 104702788) is N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide is CC1CCC(C(=O)NCc2cc(Br)cc3c2OCC3)CC1.
What is the InChIKey of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is NWNGRYDQZYOIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-11-2-4-12(5-3-11)17(20)19-10-14-9-15(18)8-13-6-7-21-16(13)14/h8-9,11-12H,2-7,10H2,1H3,(H,19,20).
What are the key properties of N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide?
N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 352.27 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 104702788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).