N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine

C23H28N2O2 — CID 10067360

IUPACN-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine
SMILESCC1(C)Cc2cccc(OCCNCc3cncc(C4=CCCC4)c3)c2O1
InChIInChI=1S/C23H28N2O2/c1-23(2)13-19-8-5-9-21(22(19)27-23)26-11-10-24-14-17-12-20(16-25-15-17)18-6-3-4-7-18/h5-6,8-9,12,15-16,24H,3-4,7,10-11,13-14H2,1-2H3
InChIKeyXJUROKFTAHXDMI-UHFFFAOYSA-N
MW364.49 g/mol
LogP4.53
Rot. Bonds7

About N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine

N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine (PubChem CID 10067360) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine.

Molecular Properties

Compound NameN-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine
PubChem CID10067360
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC NameN-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine
SMILESCC1(C)Cc2cccc(OCCNCc3cncc(C4=CCCC4)c3)c2O1
InChIInChI=1S/C23H28N2O2/c1-23(2)13-19-8-5-9-21(22(19)27-23)26-11-10-24-14-17-12-20(16-25-15-17)18-6-3-4-7-18/h5-6,8-9,12,15-16,24H,3-4,7,10-11,13-14H2,1-2H3
InChIKeyXJUROKFTAHXDMI-UHFFFAOYSA-N
XLogP4.53
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine?
The IUPAC name of N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine (CID 10067360) is N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine.
What is the SMILES notation for N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine?
The canonical SMILES for N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine is CC1(C)Cc2cccc(OCCNCc3cncc(C4=CCCC4)c3)c2O1.
What is the InChIKey of N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine?
The InChIKey is XJUROKFTAHXDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-23(2)13-19-8-5-9-21(22(19)27-23)26-11-10-24-14-17-12-20(16-25-15-17)18-6-3-4-7-18/h5-6,8-9,12,15-16,24H,3-4,7,10-11,13-14H2,1-2H3.
What are the key properties of N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine?
N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine has a molecular weight of 364.49 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(cyclopenten-1-yl)-3-pyridinyl]methyl]-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanamine is sourced from PubChem (CID 10067360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).