N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine

C18H21FN4O2 — CID 10617412

IUPACN-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine
SMILESCN(c1nc(F)ccc1[N+](=O)[O-])C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21FN4O2/c1-21(18-16(23(24)25)7-8-17(19)20-18)15-9-11-22(12-10-15)13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3
InChIKeyJNDWPSKBAGLXQA-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.23
Rot. Bonds5

About N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine

N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine (PubChem CID 10617412) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine
PubChem CID10617412
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC NameN-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine
SMILESCN(c1nc(F)ccc1[N+](=O)[O-])C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C18H21FN4O2/c1-21(18-16(23(24)25)7-8-17(19)20-18)15-9-11-22(12-10-15)13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3
InChIKeyJNDWPSKBAGLXQA-UHFFFAOYSA-N
XLogP3.23
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine (CID 10617412) is N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine is CN(c1nc(F)ccc1[N+](=O)[O-])C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine?
The InChIKey is JNDWPSKBAGLXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-21(18-16(23(24)25)7-8-17(19)20-18)15-9-11-22(12-10-15)13-14-5-3-2-4-6-14/h2-8,15H,9-13H2,1H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine?
N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine has a molecular weight of 344.39 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-6-fluoro-N-methyl-3-nitropyridin-2-amine is sourced from PubChem (CID 10617412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).