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

C22H34FN3O3 — CID 58409128

IUPACN-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C22H34FN3O3/c1-4-13-29-18-5-9-22(3,10-6-18)25-11-7-17(8-12-25)24-20-15-16(2)14-19(23)21(20)26(27)28/h14-15,17-18,24H,4-13H2,1-3H3
InChIKeyGZUBKDQXUPKDMT-UHFFFAOYSA-N
MW407.53 g/mol
LogP5.05
Rot. Bonds7

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

N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine (PubChem CID 58409128) has the molecular formula C22H34FN3O3 and a molecular weight of 407.53 g/mol. Its IUPAC name is N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine
PubChem CID58409128
Molecular FormulaC22H34FN3O3
Molecular Weight407.53 g/mol
Exact Mass407.26
IUPAC NameN-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine
SMILESCCCOC1CCC(C)(N2CCC(Nc3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C22H34FN3O3/c1-4-13-29-18-5-9-22(3,10-6-18)25-11-7-17(8-12-25)24-20-15-16(2)14-19(23)21(20)26(27)28/h14-15,17-18,24H,4-13H2,1-3H3
InChIKeyGZUBKDQXUPKDMT-UHFFFAOYSA-N
XLogP5.05
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.53
LogP ≤ 55.05
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-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine?
The IUPAC name of N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine (CID 58409128) is N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine.
What is the SMILES notation for N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine?
The canonical SMILES for N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine is CCCOC1CCC(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-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine?
The InChIKey is GZUBKDQXUPKDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34FN3O3/c1-4-13-29-18-5-9-22(3,10-6-18)25-11-7-17(8-12-25)24-20-15-16(2)14-19(23)21(20)26(27)28/h14-15,17-18,24H,4-13H2,1-3H3.
What are the key properties of N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine?
N-(3-fluoro-5-methyl-2-nitrophenyl)-1-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine has a molecular weight of 407.53 g/mol, XLogP of 5.05, 7 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-(1-methyl-4-propoxycyclohexyl)piperidin-4-amine is sourced from PubChem (CID 58409128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).