3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide

C14H15ClN4O2 — CID 136687950

IUPAC3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESCOc1cc(NCc2cccnc2/C(N)=N/O)ccc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-21-12-7-10(4-5-11(12)15)18-8-9-3-2-6-17-13(9)14(16)19-20/h2-7,18,20H,8H2,1H3,(H2,16,19)
InChIKeyGGZBHPPMMQJRDF-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.45
Rot. Bonds5

About 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide

3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide (PubChem CID 136687950) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide.

Molecular Properties

Compound Name3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
PubChem CID136687950
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
SMILESCOc1cc(NCc2cccnc2/C(N)=N/O)ccc1Cl
InChIInChI=1S/C14H15ClN4O2/c1-21-12-7-10(4-5-11(12)15)18-8-9-3-2-6-17-13(9)14(16)19-20/h2-7,18,20H,8H2,1H3,(H2,16,19)
InChIKeyGGZBHPPMMQJRDF-UHFFFAOYSA-N
XLogP2.45
TPSA92.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.45
H-Bond Donors ≤ 53
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

4-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136687951
3-[(2,6-dibromoanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136716818
4-chloro-3-methoxy-N-(quinolin-4-ylmethyl)aniline
CID 107268053
methyl 2-[(4-chloro-3-methoxyanilino)methyl]benzoate
CID 107272147
4-chloro-3-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107621318
4-chloro-2-[(4-chloro-3-methoxyanilino)methyl]-6-methoxyphenol
CID 107272138
2-[(4-chloro-3-methoxyanilino)methyl]-3,3,3-trifluoro-N'-hydroxypropanimidamide
CID 107622049
4-chloro-3-methoxy-N-(1,3-thiazol-4-ylmethyl)aniline
CID 107268113
2-[(4-chloro-3-methoxyanilino)methyl]-4-methoxyphenol
CID 107272130
3-[(but-2-ynylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136954347
3-[(cyclohexylamino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 137274717
3-[(4-bromo-2,5-difluoroanilino)methyl]-N'-hydroxypyridine-2-carboximidamide
CID 136852790

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The IUPAC name of 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide (CID 136687950) is 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide.
What is the SMILES notation for 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The canonical SMILES for 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide is COc1cc(NCc2cccnc2/C(N)=N/O)ccc1Cl.
What is the InChIKey of 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
The InChIKey is GGZBHPPMMQJRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c1-21-12-7-10(4-5-11(12)15)18-8-9-3-2-6-17-13(9)14(16)19-20/h2-7,18,20H,8H2,1H3,(H2,16,19).
What are the key properties of 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide?
3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide has a molecular weight of 306.75 g/mol, XLogP of 2.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-methoxyanilino)methyl]-N'-hydroxypyridine-2-carboximidamide is sourced from PubChem (CID 136687950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).