(2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine

C20H27N3O3 — CID 129340876

IUPAC(2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
SMILESCOc1cc(CN[C@@H]2CCO[C@@H](c3cncn3C)C2)c2c(c1)C[C@H](C)O2
InChIInChI=1S/C20H27N3O3/c1-13-6-14-7-17(24-3)8-15(20(14)26-13)10-22-16-4-5-25-19(9-16)18-11-21-12-23(18)2/h7-8,11-13,16,19,22H,4-6,9-10H2,1-3H3/t13-,16+,19+/m0/s1
InChIKeyQRLSNVOGNPRCMA-URKNILKWSA-N
MW357.45 g/mol
LogP2.76
Rot. Bonds5

About (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine

(2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine (PubChem CID 129340876) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine.

Molecular Properties

Compound Name(2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
PubChem CID129340876
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name(2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
SMILESCOc1cc(CN[C@@H]2CCO[C@@H](c3cncn3C)C2)c2c(c1)C[C@H](C)O2
InChIInChI=1S/C20H27N3O3/c1-13-6-14-7-17(24-3)8-15(20(14)26-13)10-22-16-4-5-25-19(9-16)18-11-21-12-23(18)2/h7-8,11-13,16,19,22H,4-6,9-10H2,1-3H3/t13-,16+,19+/m0/s1
InChIKeyQRLSNVOGNPRCMA-URKNILKWSA-N
XLogP2.76
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
The IUPAC name of (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine (CID 129340876) is (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine.
What is the SMILES notation for (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
The canonical SMILES for (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine is COc1cc(CN[C@@H]2CCO[C@@H](c3cncn3C)C2)c2c(c1)C[C@H](C)O2.
What is the InChIKey of (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
The InChIKey is QRLSNVOGNPRCMA-URKNILKWSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-13-6-14-7-17(24-3)8-15(20(14)26-13)10-22-16-4-5-25-19(9-16)18-11-21-12-23(18)2/h7-8,11-13,16,19,22H,4-6,9-10H2,1-3H3/t13-,16+,19+/m0/s1.
What are the key properties of (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
(2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine has a molecular weight of 357.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-N-[[(2S)-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-7-yl]methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine is sourced from PubChem (CID 129340876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).