N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine

C26H27N3O2 — CID 123758277

IUPACN-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCCOc1nc2ccccc2n1-c1cccc(CNc2ccc3c(c2)OC(C)C3)c1C
InChIInChI=1S/C26H27N3O2/c1-4-30-26-28-22-9-5-6-10-24(22)29(26)23-11-7-8-20(18(23)3)16-27-21-13-12-19-14-17(2)31-25(19)15-21/h5-13,15,17,27H,4,14,16H2,1-3H3
InChIKeyQWHNLYPQVLGSKI-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.67
Rot. Bonds6

About N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine

N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 123758277) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.

Molecular Properties

Compound NameN-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
PubChem CID123758277
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC NameN-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCCOc1nc2ccccc2n1-c1cccc(CNc2ccc3c(c2)OC(C)C3)c1C
InChIInChI=1S/C26H27N3O2/c1-4-30-26-28-22-9-5-6-10-24(22)29(26)23-11-7-8-20(18(23)3)16-27-21-13-12-19-14-17(2)31-25(19)15-21/h5-13,15,17,27H,4,14,16H2,1-3H3
InChIKeyQWHNLYPQVLGSKI-UHFFFAOYSA-N
XLogP5.67
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
CID 123973305
(2R)-N-[[3-[5-fluoro-2-(oxolan-2-yl)benzimidazol-1-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
CID 173111024
(2R)-2-methyl-N-[[2-methyl-3-[2-(oxolan-2-yl)-5-(trifluoromethoxy)benzimidazol-1-yl]phenyl]methyl]-2,3-dihydro-1-benzofuran-6-amine
CID 173111196
methyl 2-[6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 77185014
[(3S)-6-[[3-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91030783
N-[[3-[2-(difluoromethoxy)-4,6-dimethylpyrimidin-5-yl]-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
CID 173108464
[(3S)-6-[[2-methyl-3-[2-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] propanoate
CID 91305418
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]aniline
CID 43189981
[(3S)-6-[[2-fluoro-3-(2-methylbenzimidazol-1-yl)phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 67129252
[(3S)-6-[[3-(2-ethyl-7-methylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl] acetate
CID 67129279
methyl 2-[(3S)-6-[[3-[4-(2,4-dimethylbenzimidazol-1-yl)-2-methylbenzimidazol-1-yl]-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 140586315
2,3-bis[(3S)-6-[[3-(6-chloro-2-ethylbenzimidazol-1-yl)-2-methylphenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]butanedioic acid
CID 88548949

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (CID 123758277) is N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is CCOc1nc2ccccc2n1-c1cccc(CNc2ccc3c(c2)OC(C)C3)c1C.
What is the InChIKey of N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is QWHNLYPQVLGSKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-4-30-26-28-22-9-5-6-10-24(22)29(26)23-11-7-8-20(18(23)3)16-27-21-13-12-19-14-17(2)31-25(19)15-21/h5-13,15,17,27H,4,14,16H2,1-3H3.
What are the key properties of N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 413.52 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 123758277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).