2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide

C23H23ClN4O4 — CID 46227887

IUPAC2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2Nc2cc(Cl)ccc2C)cc(OC)c1OC
InChIInChI=1S/C23H23ClN4O4/c1-14-7-8-16(24)12-18(14)27-22-17(6-5-9-25-22)23(29)28-26-13-15-10-19(30-2)21(32-4)20(11-15)31-3/h5-13H,1-4H3,(H,25,27)(H,28,29)/b26-13+
InChIKeyIWIHWUKHMDGNIN-LGJNPRDNSA-N
MW454.91 g/mol
LogP4.58
Rot. Bonds8

About 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide

2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 46227887) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID46227887
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cccnc2Nc2cc(Cl)ccc2C)cc(OC)c1OC
InChIInChI=1S/C23H23ClN4O4/c1-14-7-8-16(24)12-18(14)27-22-17(6-5-9-25-22)23(29)28-26-13-15-10-19(30-2)21(32-4)20(11-15)31-3/h5-13H,1-4H3,(H,25,27)(H,28,29)/b26-13+
InChIKeyIWIHWUKHMDGNIN-LGJNPRDNSA-N
XLogP4.58
TPSA94.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 46227887) is 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is COc1cc(/C=N/NC(=O)c2cccnc2Nc2cc(Cl)ccc2C)cc(OC)c1OC.
What is the InChIKey of 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is IWIHWUKHMDGNIN-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-14-7-8-16(24)12-18(14)27-22-17(6-5-9-25-22)23(29)28-26-13-15-10-19(30-2)21(32-4)20(11-15)31-3/h5-13H,1-4H3,(H,25,27)(H,28,29)/b26-13+.
What are the key properties of 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide?
2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 454.91 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methylanilino)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 46227887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).