N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine

C21H32FN3O3 — CID 69172996

IUPACN-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine
SMILESCCCO[C@@H]1CCC[C@H](N2CCC(Nc3cc(C)c(F)cc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C21H32FN3O3/c1-3-11-28-18-6-4-5-17(13-18)24-9-7-16(8-10-24)23-20-12-15(2)19(22)14-21(20)25(26)27/h12,14,16-18,23H,3-11,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyKTNBWLOVWXYCMI-ZWKOTPCHSA-N
MW393.50 g/mol
LogP4.66
Rot. Bonds7

About N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine

N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine (PubChem CID 69172996) has the molecular formula C21H32FN3O3 and a molecular weight of 393.50 g/mol. Its IUPAC name is N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine
PubChem CID69172996
Molecular FormulaC21H32FN3O3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC NameN-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine
SMILESCCCO[C@@H]1CCC[C@H](N2CCC(Nc3cc(C)c(F)cc3[N+](=O)[O-])CC2)C1
InChIInChI=1S/C21H32FN3O3/c1-3-11-28-18-6-4-5-17(13-18)24-9-7-16(8-10-24)23-20-12-15(2)19(22)14-21(20)25(26)27/h12,14,16-18,23H,3-11,13H2,1-2H3/t17-,18+/m0/s1
InChIKeyKTNBWLOVWXYCMI-ZWKOTPCHSA-N
XLogP4.66
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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 N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]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

Related Compounds

3-fluoro-5-methyl-1-N-[1-[(1R,3S)-3-propoxycyclohexyl]piperidin-4-yl]benzene-1,2-diamine
CID 69171727
N-(4,4-dimethylcyclohexyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591733
N-cyclopent-3-en-1-yl-4-fluoro-5-methyl-2-nitroaniline
CID 103591889
N-(4,5-dimethyl-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 62098256
N-(2-bromo-5-methyl-4-nitrophenyl)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 103269399
4-fluoro-N-(2-methoxycyclopentyl)-5-methyl-2-nitroaniline
CID 103591652
N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine
CID 59850146
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
CID 66077000
N-[2-(aminomethyl)cyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103594201
N-(2,4-difluoro-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 43725113
N-(2,2-dimethylcyclopentyl)-4-fluoro-5-methyl-2-nitroaniline
CID 103591798
N-(4-fluoro-5-methyl-2-nitrophenyl)bicyclo[2.2.1]heptan-2-amine
CID 103591737

Frequently Asked Questions

What is the IUPAC name of N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine?
The IUPAC name of N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine (CID 69172996) is N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine.
What is the SMILES notation for N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine?
The canonical SMILES for N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine is CCCO[C@@H]1CCC[C@H](N2CCC(Nc3cc(C)c(F)cc3[N+](=O)[O-])CC2)C1.
What is the InChIKey of N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine?
The InChIKey is KTNBWLOVWXYCMI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H32FN3O3/c1-3-11-28-18-6-4-5-17(13-18)24-9-7-16(8-10-24)23-20-12-15(2)19(22)14-21(20)25(26)27/h12,14,16-18,23H,3-11,13H2,1-2H3/t17-,18+/m0/s1.
What are the key properties of N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine?
N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine has a molecular weight of 393.50 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluoro-5-methyl-2-nitrophenyl)-1-[(1S,3R)-3-propoxycyclohexyl]piperidin-4-amine is sourced from PubChem (CID 69172996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).