1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine

C21H32FN3O3 — CID 58409116

IUPAC1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C21H32FN3O3/c1-4-28-17-5-9-21(3,10-6-17)24-11-7-16(8-12-24)23-19-14-15(2)13-18(22)20(19)25(26)27/h13-14,16-17,23H,4-12H2,1-3H3
InChIKeySQTKYZBVCSKCCE-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.66
Rot. Bonds6

About 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine

1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine (PubChem CID 58409116) has the molecular formula C21H32FN3O3 and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine
PubChem CID58409116
Molecular FormulaC21H32FN3O3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC Name1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C21H32FN3O3/c1-4-28-17-5-9-21(3,10-6-17)24-11-7-16(8-12-24)23-19-14-15(2)13-18(22)20(19)25(26)27/h13-14,16-17,23H,4-12H2,1-3H3
InChIKeySQTKYZBVCSKCCE-UHFFFAOYSA-N
XLogP4.66
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine?
The IUPAC name of 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine (CID 58409116) is 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine?
The canonical SMILES for 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine is CCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine?
The InChIKey is SQTKYZBVCSKCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3/c1-4-28-17-5-9-21(3,10-6-17)24-11-7-16(8-12-24)23-19-14-15(2)13-18(22)20(19)25(26)27/h13-14,16-17,23H,4-12H2,1-3H3.
What are the key properties of 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine?
1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine has a molecular weight of 393.50 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-1-methylcyclohexyl)-N-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 58409116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).