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

C20H30FN3O3 — CID 58409118

IUPACN-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine
SMILESCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C20H30FN3O3/c1-14-12-17(21)19(24(25)26)18(13-14)22-15-6-10-23(11-7-15)20(2)8-4-16(27-3)5-9-20/h12-13,15-16,22H,4-11H2,1-3H3
InChIKeyVZMVCNYUWVZOLR-UHFFFAOYSA-N
MW379.48 g/mol
LogP4.27
Rot. Bonds5

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

N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine (PubChem CID 58409118) has the molecular formula C20H30FN3O3 and a molecular weight of 379.48 g/mol. Its IUPAC name is N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine
PubChem CID58409118
Molecular FormulaC20H30FN3O3
Molecular Weight379.48 g/mol
Exact Mass379.23
IUPAC NameN-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine
SMILESCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C20H30FN3O3/c1-14-12-17(21)19(24(25)26)18(13-14)22-15-6-10-23(11-7-15)20(2)8-4-16(27-3)5-9-20/h12-13,15-16,22H,4-11H2,1-3H3
InChIKeyVZMVCNYUWVZOLR-UHFFFAOYSA-N
XLogP4.27
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 54.27
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine?
The IUPAC name of N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine (CID 58409118) is N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine.
What is the SMILES notation for N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine?
The canonical SMILES for N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine is COC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine?
The InChIKey is VZMVCNYUWVZOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3/c1-14-12-17(21)19(24(25)26)18(13-14)22-15-6-10-23(11-7-15)20(2)8-4-16(27-3)5-9-20/h12-13,15-16,22H,4-11H2,1-3H3.
What are the key properties of N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine?
N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine has a molecular weight of 379.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(4-methoxy-1-methylcyclohexyl)piperidin-4-amine is sourced from PubChem (CID 58409118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).