2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one

C17H26N2O2 — CID 164632879

IUPAC2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(N[C@H]2CCCc3occc32)CC1
InChIInChI=1S/C17H26N2O2/c1-12(2)17(20)19-9-6-13(7-10-19)18-15-4-3-5-16-14(15)8-11-21-16/h8,11-13,15,18H,3-7,9-10H2,1-2H3/t15-/m0/s1
InChIKeyIGPWUGMXAMYXEV-HNNXBMFYSA-N
MW290.41 g/mol
LogP2.89
Rot. Bonds3

About 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one

2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one (PubChem CID 164632879) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one
PubChem CID164632879
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Name2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(N[C@H]2CCCc3occc32)CC1
InChIInChI=1S/C17H26N2O2/c1-12(2)17(20)19-9-6-13(7-10-19)18-15-4-3-5-16-14(15)8-11-21-16/h8,11-13,15,18H,3-7,9-10H2,1-2H3/t15-/m0/s1
InChIKeyIGPWUGMXAMYXEV-HNNXBMFYSA-N
XLogP2.89
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one (CID 164632879) is 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(N[C@H]2CCCc3occc32)CC1.
What is the InChIKey of 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one?
The InChIKey is IGPWUGMXAMYXEV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-12(2)17(20)19-9-6-13(7-10-19)18-15-4-3-5-16-14(15)8-11-21-16/h8,11-13,15,18H,3-7,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one?
2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one has a molecular weight of 290.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-[[(4S)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 164632879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).