[1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol

C18H22N4O3 — CID 2766116

IUPAC[1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2N2CCC(CO)CC2)nc1
InChIInChI=1S/C18H22N4O3/c23-13-14-7-9-21(10-8-14)17-4-2-1-3-15(17)11-19-18-6-5-16(12-20-18)22(24)25/h1-6,12,14,23H,7-11,13H2,(H,19,20)
InChIKeyIWHXZTUNVKUZIU-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.81
Rot. Bonds6

About [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol

[1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol (PubChem CID 2766116) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol
PubChem CID2766116
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Name[1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol
SMILESO=[N+]([O-])c1ccc(NCc2ccccc2N2CCC(CO)CC2)nc1
InChIInChI=1S/C18H22N4O3/c23-13-14-7-9-21(10-8-14)17-4-2-1-3-15(17)11-19-18-6-5-16(12-20-18)22(24)25/h1-6,12,14,23H,7-11,13H2,(H,19,20)
InChIKeyIWHXZTUNVKUZIU-UHFFFAOYSA-N
XLogP2.81
TPSA91.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol (CID 2766116) is [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol is O=[N+]([O-])c1ccc(NCc2ccccc2N2CCC(CO)CC2)nc1.
What is the InChIKey of [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol?
The InChIKey is IWHXZTUNVKUZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3/c23-13-14-7-9-21(10-8-14)17-4-2-1-3-15(17)11-19-18-6-5-16(12-20-18)22(24)25/h1-6,12,14,23H,7-11,13H2,(H,19,20).
What are the key properties of [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol?
[1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol has a molecular weight of 342.40 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]piperidin-4-yl]methanol is sourced from PubChem (CID 2766116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).