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

C20H27N3O2 — CID 129475953

IUPAC(2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
SMILESCn1cncc1[C@H]1C[C@@H](NCc2cccc3c2OC(C)(C)C3)CCO1
InChIInChI=1S/C20H27N3O2/c1-20(2)10-14-5-4-6-15(19(14)25-20)11-22-16-7-8-24-18(9-16)17-12-21-13-23(17)3/h4-6,12-13,16,18,22H,7-11H2,1-3H3/t16-,18+/m0/s1
InChIKeyXLFOXEHZWDMQBY-FUHWJXTLSA-N
MW341.45 g/mol
LogP3.14
Rot. Bonds4

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

(2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine (PubChem CID 129475953) has the molecular formula C20H27N3O2 and a molecular weight of 341.45 g/mol. Its IUPAC name is (2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine.

Molecular Properties

Compound Name(2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
PubChem CID129475953
Molecular FormulaC20H27N3O2
Molecular Weight341.45 g/mol
Exact Mass341.21
IUPAC Name(2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine
SMILESCn1cncc1[C@H]1C[C@@H](NCc2cccc3c2OC(C)(C)C3)CCO1
InChIInChI=1S/C20H27N3O2/c1-20(2)10-14-5-4-6-15(19(14)25-20)11-22-16-7-8-24-18(9-16)17-12-21-13-23(17)3/h4-6,12-13,16,18,22H,7-11H2,1-3H3/t16-,18+/m0/s1
InChIKeyXLFOXEHZWDMQBY-FUHWJXTLSA-N
XLogP3.14
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
The IUPAC name of (2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine (CID 129475953) is (2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine.
What is the SMILES notation for (2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
The canonical SMILES for (2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine is Cn1cncc1[C@H]1C[C@@H](NCc2cccc3c2OC(C)(C)C3)CCO1.
What is the InChIKey of (2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
The InChIKey is XLFOXEHZWDMQBY-FUHWJXTLSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-20(2)10-14-5-4-6-15(19(14)25-20)11-22-16-7-8-24-18(9-16)17-12-21-13-23(17)3/h4-6,12-13,16,18,22H,7-11H2,1-3H3/t16-,18+/m0/s1.
What are the key properties of (2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine?
(2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine has a molecular weight of 341.45 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-2-(3-methylimidazol-4-yl)oxan-4-amine is sourced from PubChem (CID 129475953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).