1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine

C19H28N2O3 — CID 10854043

IUPAC1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine
SMILESCc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(CCN1CCCCC1)C2
InChIInChI=1S/C19H28N2O3/c1-13-14(2)18-16(15(3)17(13)21(22)23)12-19(4,24-18)8-11-20-9-6-5-7-10-20/h5-12H2,1-4H3
InChIKeyBYACQTOQNDWCJY-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.09
Rot. Bonds4

About 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine

1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine (PubChem CID 10854043) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine.

Molecular Properties

Compound Name1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine
PubChem CID10854043
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine
SMILESCc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(CCN1CCCCC1)C2
InChIInChI=1S/C19H28N2O3/c1-13-14(2)18-16(15(3)17(13)21(22)23)12-19(4,24-18)8-11-20-9-6-5-7-10-20/h5-12H2,1-4H3
InChIKeyBYACQTOQNDWCJY-UHFFFAOYSA-N
XLogP4.09
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine?
The IUPAC name of 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine (CID 10854043) is 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine.
What is the SMILES notation for 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine?
The canonical SMILES for 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine is Cc1c(C)c([N+](=O)[O-])c(C)c2c1OC(C)(CCN1CCCCC1)C2.
What is the InChIKey of 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine?
The InChIKey is BYACQTOQNDWCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-13-14(2)18-16(15(3)17(13)21(22)23)12-19(4,24-18)8-11-20-9-6-5-7-10-20/h5-12H2,1-4H3.
What are the key properties of 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine?
1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine has a molecular weight of 332.44 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4,6,7-tetramethyl-5-nitro-3H-1-benzofuran-2-yl)ethyl]piperidine is sourced from PubChem (CID 10854043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).