N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide

C18H23N3O4 — CID 118134664

IUPACN'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide
SMILESCOC(O)C(C)(C)COc1ccc(-c2ccc(/C(N)=N\O)cc2)cn1
InChIInChI=1S/C18H23N3O4/c1-18(2,17(22)24-3)11-25-15-9-8-14(10-20-15)12-4-6-13(7-5-12)16(19)21-23/h4-10,17,22-23H,11H2,1-3H3,(H2,19,21)
InChIKeyISKZAWWRAMDPEV-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.21
Rot. Bonds7

About N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide

N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide (PubChem CID 118134664) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide
PubChem CID118134664
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC NameN'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide
SMILESCOC(O)C(C)(C)COc1ccc(-c2ccc(/C(N)=N\O)cc2)cn1
InChIInChI=1S/C18H23N3O4/c1-18(2,17(22)24-3)11-25-15-9-8-14(10-20-15)12-4-6-13(7-5-12)16(19)21-23/h4-10,17,22-23H,11H2,1-3H3,(H2,19,21)
InChIKeyISKZAWWRAMDPEV-UHFFFAOYSA-N
XLogP2.21
TPSA110.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide (CID 118134664) is N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide is COC(O)C(C)(C)COc1ccc(-c2ccc(/C(N)=N\O)cc2)cn1.
What is the InChIKey of N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide?
The InChIKey is ISKZAWWRAMDPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-18(2,17(22)24-3)11-25-15-9-8-14(10-20-15)12-4-6-13(7-5-12)16(19)21-23/h4-10,17,22-23H,11H2,1-3H3,(H2,19,21).
What are the key properties of N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide?
N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide has a molecular weight of 345.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-4-[6-(3-hydroxy-3-methoxy-2,2-dimethylpropoxy)-3-pyridinyl]benzenecarboximidamide is sourced from PubChem (CID 118134664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).