N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine

C20H29F2N3O3 — CID 58409121

IUPACN-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C20H29F2N3O3/c1-3-28-16-4-8-20(2,9-5-16)24-10-6-15(7-11-24)23-18-13-14(21)12-17(22)19(18)25(26)27/h12-13,15-16,23H,3-11H2,1-2H3
InChIKeyWNQRPIBMSLYZOH-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.49
Rot. Bonds6

About N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine

N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine (PubChem CID 58409121) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine
PubChem CID58409121
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC NameN-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine
SMILESCCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C20H29F2N3O3/c1-3-28-16-4-8-20(2,9-5-16)24-10-6-15(7-11-24)23-18-13-14(21)12-17(22)19(18)25(26)27/h12-13,15-16,23H,3-11H2,1-2H3
InChIKeyWNQRPIBMSLYZOH-UHFFFAOYSA-N
XLogP4.49
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.49
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 N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)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 N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine?
The IUPAC name of N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine (CID 58409121) is N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine.
What is the SMILES notation for N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine?
The canonical SMILES for N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine is CCOC1CCC(C)(N2CCC(Nc3cc(F)cc(F)c3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine?
The InChIKey is WNQRPIBMSLYZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-3-28-16-4-8-20(2,9-5-16)24-10-6-15(7-11-24)23-18-13-14(21)12-17(22)19(18)25(26)27/h12-13,15-16,23H,3-11H2,1-2H3.
What are the key properties of N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine?
N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine has a molecular weight of 397.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-2-nitrophenyl)-1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-amine is sourced from PubChem (CID 58409121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).