1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline

C27H39FN6O2 — CID 69351649

IUPAC1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline
SMILESCN1CCN(c2ccc(N)c(N3CCCCC3)c2)CC1.O=[N+]([O-])c1ccc(F)cc1N1CCCCC1
InChIInChI=1S/C16H26N4.C11H13FN2O2/c1-18-9-11-19(12-10-18)14-5-6-15(17)16(13-14)20-7-3-2-4-8-20;12-9-4-5-10(14(15)16)11(8-9)13-6-2-1-3-7-13/h5-6,13H,2-4,7-12,17H2,1H3;4-5,8H,1-3,6-7H2
InChIKeyZHUAGKPFMZMJLG-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.74
Rot. Bonds4

About 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline

1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline (PubChem CID 69351649) has the molecular formula C27H39FN6O2 and a molecular weight of 498.65 g/mol. Its IUPAC name is 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline.

Molecular Properties

Compound Name1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline
PubChem CID69351649
Molecular FormulaC27H39FN6O2
Molecular Weight498.65 g/mol
Exact Mass498.31
IUPAC Name1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline
SMILESCN1CCN(c2ccc(N)c(N3CCCCC3)c2)CC1.O=[N+]([O-])c1ccc(F)cc1N1CCCCC1
InChIInChI=1S/C16H26N4.C11H13FN2O2/c1-18-9-11-19(12-10-18)14-5-6-15(17)16(13-14)20-7-3-2-4-8-20;12-9-4-5-10(14(15)16)11(8-9)13-6-2-1-3-7-13/h5-6,13H,2-4,7-12,17H2,1H3;4-5,8H,1-3,6-7H2
InChIKeyZHUAGKPFMZMJLG-UHFFFAOYSA-N
XLogP4.74
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[3-(4-methylpiperazin-1-yl)-4-nitrophenyl]piperazine
CID 2888142
4-(4-methylpiperazin-1-yl)-2-nitroaniline
CID 58160172
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine-1-carboxylic acid
CID 166791983
2-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]benzaldehyde
CID 87381804
1-methyl-4-[5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-nitrophenyl]piperazine
CID 2915495
carbanide;N,N-diethylethanamine;2,4-difluoro-1-nitrobenzene;2-fluoro-4-(4-methylpiperazin-1-yl)aniline;1-(3-fluoro-4-nitrophenyl)-4-methylpiperazine;1-methylpiperazine;palladium
CID 164978048
1-(5-fluoro-2-nitrophenyl)piperidin-4-one
CID 62377786
3-methyl-1-(4-nitro-3-piperidin-1-ylphenyl)piperazine
CID 2867456
1-(3-methyl-4-nitrophenyl)azepane
CID 23103808
(5-fluorothiophen-2-yl)-[4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazin-1-yl]methanone
CID 166792027

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline?
The IUPAC name of 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline (CID 69351649) is 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline.
What is the SMILES notation for 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline?
The canonical SMILES for 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline is CN1CCN(c2ccc(N)c(N3CCCCC3)c2)CC1.O=[N+]([O-])c1ccc(F)cc1N1CCCCC1.
What is the InChIKey of 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline?
The InChIKey is ZHUAGKPFMZMJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4.C11H13FN2O2/c1-18-9-11-19(12-10-18)14-5-6-15(17)16(13-14)20-7-3-2-4-8-20;12-9-4-5-10(14(15)16)11(8-9)13-6-2-1-3-7-13/h5-6,13H,2-4,7-12,17H2,1H3;4-5,8H,1-3,6-7H2.
What are the key properties of 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline?
1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline has a molecular weight of 498.65 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2-nitrophenyl)piperidine;4-(4-methylpiperazin-1-yl)-2-piperidin-1-ylaniline is sourced from PubChem (CID 69351649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).