N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide

C23H22N4O3 — CID 5455683

IUPACN-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)c3cccnc3)cc2)cc1C
InChIInChI=1S/C23H22N4O3/c1-16-5-8-20(12-17(16)2)26-22(28)15-30-21-9-6-18(7-10-21)13-25-27-23(29)19-4-3-11-24-14-19/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)/b25-13-
InChIKeyGXCHUGKKJKNHNN-MXAYSNPKSA-N
MW402.45 g/mol
LogP3.48
Rot. Bonds7

About N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide

N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 5455683) has the molecular formula C23H22N4O3 and a molecular weight of 402.45 g/mol. Its IUPAC name is N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID5455683
Molecular FormulaC23H22N4O3
Molecular Weight402.45 g/mol
Exact Mass402.17
IUPAC NameN-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)c3cccnc3)cc2)cc1C
InChIInChI=1S/C23H22N4O3/c1-16-5-8-20(12-17(16)2)26-22(28)15-30-21-9-6-18(7-10-21)13-25-27-23(29)19-4-3-11-24-14-19/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)/b25-13-
InChIKeyGXCHUGKKJKNHNN-MXAYSNPKSA-N
XLogP3.48
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide (CID 5455683) is N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide is Cc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)c3cccnc3)cc2)cc1C.
What is the InChIKey of N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is GXCHUGKKJKNHNN-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H22N4O3/c1-16-5-8-20(12-17(16)2)26-22(28)15-30-21-9-6-18(7-10-21)13-25-27-23(29)19-4-3-11-24-14-19/h3-14H,15H2,1-2H3,(H,26,28)(H,27,29)/b25-13-.
What are the key properties of N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide?
N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 402.45 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 5455683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).