1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine

C20H26N4O4 — CID 23035480

IUPAC1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine
SMILESO=[N+]([O-])c1ccn(O)/c(=N/CCCOc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C20H26N4O4/c25-23-12-8-18(24(26)27)15-20(23)21-9-5-13-28-19-7-4-6-17(14-19)16-22-10-2-1-3-11-22/h4,6-8,12,14-15,25H,1-3,5,9-11,13,16H2/b21-20+
InChIKeyWEPICDYGYOGJFK-QZQOTICOSA-N
MW386.45 g/mol
LogP2.99
Rot. Bonds8

About 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine

1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine (PubChem CID 23035480) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine.

Molecular Properties

Compound Name1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine
PubChem CID23035480
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine
SMILESO=[N+]([O-])c1ccn(O)/c(=N/CCCOc2cccc(CN3CCCCC3)c2)c1
InChIInChI=1S/C20H26N4O4/c25-23-12-8-18(24(26)27)15-20(23)21-9-5-13-28-19-7-4-6-17(14-19)16-22-10-2-1-3-11-22/h4,6-8,12,14-15,25H,1-3,5,9-11,13,16H2/b21-20+
InChIKeyWEPICDYGYOGJFK-QZQOTICOSA-N
XLogP2.99
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', '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

4-nitro-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]benzamide
CID 12952085
2-nitro-N,N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54426602
2-nitro-1-N,1-N'-bis[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 20559430
3-N-benzyl-1,1-dioxo-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,5-thiadiazolidine-3,4-diimine
CID 135702426
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 12774390
1,1-dioxo-3-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-4-N-propyl-1,2,5-thiadiazolidine-3,4-diimine
CID 135702435
1-N-methyl-2-nitro-1-N'-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]ethene-1,1-diamine
CID 67946792
1-oxido-4-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-N-(pyridin-2-ylmethyl)-1,2,5-thiadiazolidin-1-ium-3,4-diimine
CID 173393921
N'-(2-hydroxy-2-phenylethyl)-2-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]ethanimidamide
CID 54342618
4-[3-(piperidin-1-ylmethyl)phenoxy]-N'-sulfamoylbutanimidamide
CID 70476420
1-(4-aminophenyl)-2-[[(E)-2-nitro-1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]ethenyl]amino]ethanol
CID 67897333

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine?
The IUPAC name of 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine (CID 23035480) is 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine.
What is the SMILES notation for 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine?
The canonical SMILES for 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine is O=[N+]([O-])c1ccn(O)/c(=N/CCCOc2cccc(CN3CCCCC3)c2)c1.
What is the InChIKey of 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine?
The InChIKey is WEPICDYGYOGJFK-QZQOTICOSA-N. The full InChI is InChI=1S/C20H26N4O4/c25-23-12-8-18(24(26)27)15-20(23)21-9-5-13-28-19-7-4-6-17(14-19)16-22-10-2-1-3-11-22/h4,6-8,12,14-15,25H,1-3,5,9-11,13,16H2/b21-20+.
What are the key properties of 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine?
1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine has a molecular weight of 386.45 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-nitro-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]pyridin-2-imine is sourced from PubChem (CID 23035480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).