(5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone

C18H26N2O4 — CID 50883098

IUPAC(5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCOc1c(C(=O)N2CCCCC2C)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O4/c1-12-8-6-7-9-19(12)17(21)14-10-13(18(2,3)4)11-15(20(22)23)16(14)24-5/h10-12H,6-9H2,1-5H3
InChIKeyQQAJTBVMSOVSDB-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.92
Rot. Bonds3

About (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone

(5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (PubChem CID 50883098) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
PubChem CID50883098
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name(5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone
SMILESCOc1c(C(=O)N2CCCCC2C)cc(C(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H26N2O4/c1-12-8-6-7-9-19(12)17(21)14-10-13(18(2,3)4)11-15(20(22)23)16(14)24-5/h10-12H,6-9H2,1-5H3
InChIKeyQQAJTBVMSOVSDB-UHFFFAOYSA-N
XLogP3.92
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.92
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 (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The IUPAC name of (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone (CID 50883098) is (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The canonical SMILES for (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone is COc1c(C(=O)N2CCCCC2C)cc(C(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
The InChIKey is QQAJTBVMSOVSDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-12-8-6-7-9-19(12)17(21)14-10-13(18(2,3)4)11-15(20(22)23)16(14)24-5/h10-12H,6-9H2,1-5H3.
What are the key properties of (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone?
(5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone has a molecular weight of 334.42 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-methoxy-3-nitrophenyl)-(2-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 50883098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).