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

C21H32FN3O3 — CID 140566399

IUPACN-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine
SMILESCCOC1CCC(C)(NC2CCN(c3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C21H32FN3O3/c1-4-28-17-5-9-21(3,10-6-17)23-16-7-11-24(12-8-16)19-14-15(2)13-18(22)20(19)25(26)27/h13-14,16-17,23H,4-12H2,1-3H3
InChIKeyVCKOFYMWYHNQNV-UHFFFAOYSA-N
MW393.50 g/mol
LogP4.34
Rot. Bonds6

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

N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine (PubChem CID 140566399) has the molecular formula C21H32FN3O3 and a molecular weight of 393.50 g/mol. Its IUPAC name is N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine
PubChem CID140566399
Molecular FormulaC21H32FN3O3
Molecular Weight393.50 g/mol
Exact Mass393.24
IUPAC NameN-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine
SMILESCCOC1CCC(C)(NC2CCN(c3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1
InChIInChI=1S/C21H32FN3O3/c1-4-28-17-5-9-21(3,10-6-17)23-16-7-11-24(12-8-16)19-14-15(2)13-18(22)20(19)25(26)27/h13-14,16-17,23H,4-12H2,1-3H3
InChIKeyVCKOFYMWYHNQNV-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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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Related Compounds

N-(3,5-dimethoxyphenyl)-1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-amine
CID 133337409
2-[[1-(4-ethoxy-1-methylcyclohexyl)piperidin-4-yl]amino]-6-fluoro-4-methylphenol
CID 59444092
4-ethoxy-1-(2-nitrophenyl)piperidine
CID 133271369
1-[1-(3,5-difluoro-2-nitrophenyl)piperidin-4-yl]ethanamine
CID 115509733
1-[2-(chloromethyl)-4-nitrophenyl]-4-ethoxypiperidine
CID 61221110
N-(3-ethoxycyclobutyl)-2,6-difluoro-4-nitroaniline
CID 102609234
2-[1-(3-fluoro-5-methoxy-2-nitrophenyl)piperidin-4-yl]-N-methylacetamide
CID 133341450
4,4-diethyl-1-(3-fluoro-2-nitrophenyl)piperidine
CID 63549434
1-(3,5-difluoro-2-nitrophenyl)pyrrolidin-3-ol
CID 113325746
1-(3-ethoxy-2-nitrophenyl)-N-phenylpiperidin-4-amine
CID 133468927
3-(3-ethoxypiperidin-1-yl)-2-nitroaniline
CID 80805662
1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-4-ethoxypiperidine
CID 133271270

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine?
The IUPAC name of N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine (CID 140566399) is N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine?
The canonical SMILES for N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine is CCOC1CCC(C)(NC2CCN(c3cc(C)cc(F)c3[N+](=O)[O-])CC2)CC1.
What is the InChIKey of N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine?
The InChIKey is VCKOFYMWYHNQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3O3/c1-4-28-17-5-9-21(3,10-6-17)23-16-7-11-24(12-8-16)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 N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine?
N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine has a molecular weight of 393.50 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxy-1-methylcyclohexyl)-1-(3-fluoro-5-methyl-2-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 140566399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).