N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride

C24H22ClN5O3 — CID 20787654

IUPACN-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride
SMILESCOc1cc(/C=N/NC(=O)[n+]2ccccc2)ccc1OCc1nc2ccccc2nc1C.[Cl-]
InChIInChI=1S/C24H21N5O3.ClH/c1-17-21(27-20-9-5-4-8-19(20)26-17)16-32-22-11-10-18(14-23(22)31-2)15-25-28-24(30)29-12-6-3-7-13-29;/h3-15H,16H2,1-2H3;1H/b25-15+;
InChIKeyCASDMTKVKPEFJW-BUWMAIPZSA-N
MW463.93 g/mol
LogP0.41
Rot. Bonds6

About N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride

N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride (PubChem CID 20787654) has the molecular formula C24H22ClN5O3 and a molecular weight of 463.93 g/mol. Its IUPAC name is N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride.

Molecular Properties

Compound NameN-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride
PubChem CID20787654
Molecular FormulaC24H22ClN5O3
Molecular Weight463.93 g/mol
Exact Mass463.14
IUPAC NameN-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride
SMILESCOc1cc(/C=N/NC(=O)[n+]2ccccc2)ccc1OCc1nc2ccccc2nc1C.[Cl-]
InChIInChI=1S/C24H21N5O3.ClH/c1-17-21(27-20-9-5-4-8-19(20)26-17)16-32-22-11-10-18(14-23(22)31-2)15-25-28-24(30)29-12-6-3-7-13-29;/h3-15H,16H2,1-2H3;1H/b25-15+;
InChIKeyCASDMTKVKPEFJW-BUWMAIPZSA-N
XLogP0.41
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.93
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]acetamide
CID 20787648
N-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]hydroxylamine
CID 74517639
2-[[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylidene]propanedinitrile
CID 27035934
N-[(Z)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]benzamide
CID 5430728
ethyl N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]carbamate
CID 6902439
N-[[4-[2-[4-[(benzoylhydrazinylidene)methyl]-2-methoxyphenoxy]ethoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 70231096
N-[(E)-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 110507173
N-[(E)-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 19183031
2-hydroxy-N-[(E)-[3-methoxy-4-[(4-methyl-1,2,5-oxadiazol-3-yl)methoxy]phenyl]methylideneamino]benzamide
CID 127244203
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-(3-methyl-2-oxoquinoxalin-1-yl)acetamide
CID 127033876
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 110514772
2-(2-ethoxyphenoxy)-N-[(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 3959802

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride?
The IUPAC name of N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride (CID 20787654) is N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride.
What is the SMILES notation for N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride?
The canonical SMILES for N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride is COc1cc(/C=N/NC(=O)[n+]2ccccc2)ccc1OCc1nc2ccccc2nc1C.[Cl-].
What is the InChIKey of N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride?
The InChIKey is CASDMTKVKPEFJW-BUWMAIPZSA-N. The full InChI is InChI=1S/C24H21N5O3.ClH/c1-17-21(27-20-9-5-4-8-19(20)26-17)16-32-22-11-10-18(14-23(22)31-2)15-25-28-24(30)29-12-6-3-7-13-29;/h3-15H,16H2,1-2H3;1H/b25-15+;.
What are the key properties of N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride?
N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride has a molecular weight of 463.93 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-methoxy-4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino]pyridin-1-ium-1-carboxamide chloride is sourced from PubChem (CID 20787654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).