[4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine

C12H18N4O3 — CID 112622900

IUPAC[4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine
SMILESCOC1CCN(c2ccncc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C12H18N4O3/c1-19-10-3-5-15(9(6-10)7-13)11-2-4-14-8-12(11)16(17)18/h2,4,8-10H,3,5-7,13H2,1H3
InChIKeyBOEZHHBVDQEYHW-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.93
Rot. Bonds4

About [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine

[4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine (PubChem CID 112622900) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine.

Molecular Properties

Compound Name[4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine
PubChem CID112622900
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name[4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine
SMILESCOC1CCN(c2ccncc2[N+](=O)[O-])C(CN)C1
InChIInChI=1S/C12H18N4O3/c1-19-10-3-5-15(9(6-10)7-13)11-2-4-14-8-12(11)16(17)18/h2,4,8-10H,3,5-7,13H2,1H3
InChIKeyBOEZHHBVDQEYHW-UHFFFAOYSA-N
XLogP0.93
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.93
H-Bond Donors ≤ 51
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'}

Analyze [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine?
The IUPAC name of [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine (CID 112622900) is [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine.
What is the SMILES notation for [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine?
The canonical SMILES for [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine is COC1CCN(c2ccncc2[N+](=O)[O-])C(CN)C1.
What is the InChIKey of [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine?
The InChIKey is BOEZHHBVDQEYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-19-10-3-5-15(9(6-10)7-13)11-2-4-14-8-12(11)16(17)18/h2,4,8-10H,3,5-7,13H2,1H3.
What are the key properties of [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine?
[4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine has a molecular weight of 266.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-1-(3-nitro-4-pyridinyl)piperidin-2-yl]methanamine is sourced from PubChem (CID 112622900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).