[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone

C18H26N2O2 — CID 124686928

IUPAC[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN(C(=O)[C@H]2Cc3cc(C)c(C)cc3O2)C1
InChIInChI=1S/C18H26N2O2/c1-12-7-15-9-17(22-16(15)8-13(12)2)18(21)20-6-4-5-14(11-20)10-19-3/h7-8,14,17,19H,4-6,9-11H2,1-3H3/t14-,17+/m0/s1
InChIKeyCAKDWXCQKNRNBD-WMLDXEAASA-N
MW302.42 g/mol
LogP2.06
Rot. Bonds3

About [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone

[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone (PubChem CID 124686928) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
PubChem CID124686928
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone
SMILESCNC[C@@H]1CCCN(C(=O)[C@H]2Cc3cc(C)c(C)cc3O2)C1
InChIInChI=1S/C18H26N2O2/c1-12-7-15-9-17(22-16(15)8-13(12)2)18(21)20-6-4-5-14(11-20)10-19-3/h7-8,14,17,19H,4-6,9-11H2,1-3H3/t14-,17+/m0/s1
InChIKeyCAKDWXCQKNRNBD-WMLDXEAASA-N
XLogP2.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone with MolForge

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Related Compounds

(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119547050
[(2S)-5-chloro-2,3-dihydro-1-benzofuran-2-yl]-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 125134281
1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)pyrrolidine-3-carboxylic acid
CID 119354801
N-[[(3S)-1-[(2R)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-3-yl]methyl]-2-methylpropanamide
CID 95280258
[(2S)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 99698351
(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397224
(3S,4S)-1-(5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
CID 120952828
2,3-dihydro-1-benzofuran-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545517
(5,6-dimethyl-1-benzofuran-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395183
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 65023448
[3-(methylaminomethyl)piperidin-1-yl]-(oxan-4-yl)methanone
CID 61205442
(5R)-5-[3-(methylaminomethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 113265200

Frequently Asked Questions

What is the IUPAC name of [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The IUPAC name of [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone (CID 124686928) is [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The canonical SMILES for [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone is CNC[C@@H]1CCCN(C(=O)[C@H]2Cc3cc(C)c(C)cc3O2)C1.
What is the InChIKey of [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
The InChIKey is CAKDWXCQKNRNBD-WMLDXEAASA-N. The full InChI is InChI=1S/C18H26N2O2/c1-12-7-15-9-17(22-16(15)8-13(12)2)18(21)20-6-4-5-14(11-20)10-19-3/h7-8,14,17,19H,4-6,9-11H2,1-3H3/t14-,17+/m0/s1.
What are the key properties of [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone?
[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone has a molecular weight of 302.42 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-yl]-[(3S)-3-(methylaminomethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 124686928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).