2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide

C21H22N4O2 — CID 56658896

IUPAC2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide
SMILESCc1cccc(Oc2ncccc2/C(=N/O)N(C)Cc2cccnc2)c1C
InChIInChI=1S/C21H22N4O2/c1-15-7-4-10-19(16(15)2)27-21-18(9-6-12-23-21)20(24-26)25(3)14-17-8-5-11-22-13-17/h4-13,26H,14H2,1-3H3/b24-20-
InChIKeyITDSJXFDNADTDV-GFMRDNFCSA-N
MW362.43 g/mol
LogP4.15
Rot. Bonds5

About 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide

2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide (PubChem CID 56658896) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide
PubChem CID56658896
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide
SMILESCc1cccc(Oc2ncccc2/C(=N/O)N(C)Cc2cccnc2)c1C
InChIInChI=1S/C21H22N4O2/c1-15-7-4-10-19(16(15)2)27-21-18(9-6-12-23-21)20(24-26)25(3)14-17-8-5-11-22-13-17/h4-13,26H,14H2,1-3H3/b24-20-
InChIKeyITDSJXFDNADTDV-GFMRDNFCSA-N
XLogP4.15
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 54.15
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-fluorophenyl)methoxy]-N'-hydroxy-N,6-dimethyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide
CID 56665295
2-bromo-N,3-dimethyl-N-(pyridin-3-ylmethyl)benzamide
CID 103852811
ethane;(E)-N-methyl-N-(pyridin-3-ylmethyl)but-2-en-2-amine
CID 91227633
N-methyl-N-(pyridin-3-ylmethyl)quinoline-8-carboxamide
CID 39948382
(NE)-N-[1-[2-(pyridin-3-ylmethoxy)phenyl]ethylidene]hydroxylamine
CID 24711436
methyl 3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropanoate
CID 115174424
N-[[2-(2-methylphenoxy)-3-pyridinyl]methyl]-1-pyridin-3-ylmethanamine
CID 42198890
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 78770635
2-[(Z)-N'-hydroxycarbamimidoyl]-N,2-dimethyl-N-(pyridin-3-ylmethyl)butanamide
CID 114292663
N-hydroxy-2-phenoxy-N'-(pyridin-3-ylmethyl)pyridine-3-carboximidamide
CID 56677223
2-iodo-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 47097163
2-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzenecarbothioamide
CID 43563443

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide?
The IUPAC name of 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide (CID 56658896) is 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide is Cc1cccc(Oc2ncccc2/C(=N/O)N(C)Cc2cccnc2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide?
The InChIKey is ITDSJXFDNADTDV-GFMRDNFCSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-15-7-4-10-19(16(15)2)27-21-18(9-6-12-23-21)20(24-26)25(3)14-17-8-5-11-22-13-17/h4-13,26H,14H2,1-3H3/b24-20-.
What are the key properties of 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide?
2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide has a molecular weight of 362.43 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-N'-hydroxy-N-methyl-N-(pyridin-3-ylmethyl)pyridine-3-carboximidamide is sourced from PubChem (CID 56658896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).