2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide

C21H21FN4O2 — CID 56665295

IUPAC2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide
SMILESCc1ccc(/C(=N/O)N(C)Cc2cccnc2)c(OCc2ccccc2F)n1
InChIInChI=1S/C21H21FN4O2/c1-15-9-10-18(20(25-27)26(2)13-16-6-5-11-23-12-16)21(24-15)28-14-17-7-3-4-8-19(17)22/h3-12,27H,13-14H2,1-2H3/b25-20-
InChIKeyMXOJNPZEMSGCIU-QQTULTPQSA-N
MW380.42 g/mol
LogP3.77
Rot. Bonds6

About 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide

2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide (PubChem CID 56665295) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide
PubChem CID56665295
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide
SMILESCc1ccc(/C(=N/O)N(C)Cc2cccnc2)c(OCc2ccccc2F)n1
InChIInChI=1S/C21H21FN4O2/c1-15-9-10-18(20(25-27)26(2)13-16-6-5-11-23-12-16)21(24-15)28-14-17-7-3-4-8-19(17)22/h3-12,27H,13-14H2,1-2H3/b25-20-
InChIKeyMXOJNPZEMSGCIU-QQTULTPQSA-N
XLogP3.77
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide
CID 56658896
1-[(2-fluorophenyl)methoxy]-3-[methyl(pyridin-3-ylmethyl)amino]propan-2-ol
CID 110877328
2-[(2-fluorophenyl)methoxy]-6-methylpyridine-3-carbonitrile
CID 63937147
1-(2-fluorophenyl)-3-[methyl(pyridin-3-ylmethyl)amino]propan-2-one
CID 62052978
2-[(2-fluorophenyl)methoxy]-N'-hydroxypyridine-3-carboximidamide
CID 56675331
4-(2-fluorophenoxy)-N-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 86822663
3-fluoro-N-methyl-N-(pyridin-3-ylmethyl)pyridine-4-carboxamide
CID 113240917
methyl N'-benzyl-N-methyl-N-(pyridin-3-ylmethyl)carbamimidothioate
CID 54549572
[3-fluoro-2-[methyl(pyridin-3-ylmethyl)amino]phenyl]methanol
CID 114067410
N-methyl-2-phenyl-N-(pyridin-3-ylmethyl)acetamide
CID 110724689
1-[(2-fluorophenyl)methyl]-3-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)thiourea
CID 3252075
3-(4-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)thiourea
CID 3648382

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide?
The IUPAC name of 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide (CID 56665295) is 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide?
The canonical SMILES for 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide is Cc1ccc(/C(=N/O)N(C)Cc2cccnc2)c(OCc2ccccc2F)n1.
What is the InChIKey of 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide?
The InChIKey is MXOJNPZEMSGCIU-QQTULTPQSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-15-9-10-18(20(25-27)26(2)13-16-6-5-11-23-12-16)21(24-15)28-14-17-7-3-4-8-19(17)22/h3-12,27H,13-14H2,1-2H3/b25-20-.
What are the key properties of 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide?
2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide has a molecular weight of 380.42 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 56665295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).