1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone

C19H28N2O2 — CID 97093546

IUPAC1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](NCc2ccc3c(c2)CC(C)(C)O3)[C@H](C)C1
InChIInChI=1S/C19H28N2O2/c1-13-12-21(14(2)22)8-7-17(13)20-11-15-5-6-18-16(9-15)10-19(3,4)23-18/h5-6,9,13,17,20H,7-8,10-12H2,1-4H3/t13-,17+/m1/s1
InChIKeyARGMGXNQWPZTNV-DYVFJYSZSA-N
MW316.44 g/mol
LogP2.75
Rot. Bonds3

About 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone

1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone (PubChem CID 97093546) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
PubChem CID97093546
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone
SMILESCC(=O)N1CC[C@H](NCc2ccc3c(c2)CC(C)(C)O3)[C@H](C)C1
InChIInChI=1S/C19H28N2O2/c1-13-12-21(14(2)22)8-7-17(13)20-11-15-5-6-18-16(9-15)10-19(3,4)23-18/h5-6,9,13,17,20H,7-8,10-12H2,1-4H3/t13-,17+/m1/s1
InChIKeyARGMGXNQWPZTNV-DYVFJYSZSA-N
XLogP2.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone (CID 97093546) is 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone is CC(=O)N1CC[C@H](NCc2ccc3c(c2)CC(C)(C)O3)[C@H](C)C1.
What is the InChIKey of 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone?
The InChIKey is ARGMGXNQWPZTNV-DYVFJYSZSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-13-12-21(14(2)22)8-7-17(13)20-11-15-5-6-18-16(9-15)10-19(3,4)23-18/h5-6,9,13,17,20H,7-8,10-12H2,1-4H3/t13-,17+/m1/s1.
What are the key properties of 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone?
1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone has a molecular weight of 316.44 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methylamino]-3-methylpiperidin-1-yl]ethanone is sourced from PubChem (CID 97093546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).