N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine

C27H29N3O2 — CID 123973305

IUPACN-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCCc1nc2cc(OC)ccc2n1-c1cccc(CNc2ccc3c(c2)OC(C)C3)c1C
InChIInChI=1S/C27H29N3O2/c1-5-27-29-23-15-22(31-4)11-12-25(23)30(27)24-8-6-7-20(18(24)3)16-28-21-10-9-19-13-17(2)32-26(19)14-21/h6-12,14-15,17,28H,5,13,16H2,1-4H3
InChIKeyQRDLNTYYRPUVKI-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.84
Rot. Bonds6

About N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine

N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (PubChem CID 123973305) has the molecular formula C27H29N3O2 and a molecular weight of 427.55 g/mol. Its IUPAC name is N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.

Molecular Properties

Compound NameN-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
PubChem CID123973305
Molecular FormulaC27H29N3O2
Molecular Weight427.55 g/mol
Exact Mass427.23
IUPAC NameN-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine
SMILESCCc1nc2cc(OC)ccc2n1-c1cccc(CNc2ccc3c(c2)OC(C)C3)c1C
InChIInChI=1S/C27H29N3O2/c1-5-27-29-23-15-22(31-4)11-12-25(23)30(27)24-8-6-7-20(18(24)3)16-28-21-10-9-19-13-17(2)32-26(19)14-21/h6-12,14-15,17,28H,5,13,16H2,1-4H3
InChIKeyQRDLNTYYRPUVKI-UHFFFAOYSA-N
XLogP5.84
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The IUPAC name of N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine (CID 123973305) is N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine.
What is the SMILES notation for N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The canonical SMILES for N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is CCc1nc2cc(OC)ccc2n1-c1cccc(CNc2ccc3c(c2)OC(C)C3)c1C.
What is the InChIKey of N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
The InChIKey is QRDLNTYYRPUVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O2/c1-5-27-29-23-15-22(31-4)11-12-25(23)30(27)24-8-6-7-20(18(24)3)16-28-21-10-9-19-13-17(2)32-26(19)14-21/h6-12,14-15,17,28H,5,13,16H2,1-4H3.
What are the key properties of N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine?
N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine has a molecular weight of 427.55 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-ethyl-5-methoxybenzimidazol-1-yl)-2-methylphenyl]methyl]-2-methyl-2,3-dihydro-1-benzofuran-6-amine is sourced from PubChem (CID 123973305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).