N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide

C24H23ClIN3O4 — CID 171987893

IUPACN-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccncc2)cc(I)c1OCCOc1ccc(Cl)cc1C
InChIInChI=1S/C24H23ClIN3O4/c1-3-31-22-14-17(15-28-29-24(30)18-6-8-27-9-7-18)13-20(26)23(22)33-11-10-32-21-5-4-19(25)12-16(21)2/h4-9,12-15H,3,10-11H2,1-2H3,(H,29,30)/b28-15+
InChIKeyPTRRBTQTHRNJLW-RWPZCVJISA-N
MW579.82 g/mol
LogP5.27
Rot. Bonds10

About N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide

N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 171987893) has the molecular formula C24H23ClIN3O4 and a molecular weight of 579.82 g/mol. Its IUPAC name is N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID171987893
Molecular FormulaC24H23ClIN3O4
Molecular Weight579.82 g/mol
Exact Mass579.04
IUPAC NameN-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccncc2)cc(I)c1OCCOc1ccc(Cl)cc1C
InChIInChI=1S/C24H23ClIN3O4/c1-3-31-22-14-17(15-28-29-24(30)18-6-8-27-9-7-18)13-20(26)23(22)33-11-10-32-21-5-4-19(25)12-16(21)2/h4-9,12-15H,3,10-11H2,1-2H3,(H,29,30)/b28-15+
InChIKeyPTRRBTQTHRNJLW-RWPZCVJISA-N
XLogP5.27
TPSA82.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.82
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126325701
4-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135644310
4-chloro-N-[(E)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]benzamide
CID 135579323
N-[[3-chloro-5-ethoxy-4-[(2-methylphenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 4695692
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126266022
N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 4988986
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-ethoxybenzamide
CID 17246204
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-methylbenzamide
CID 19060884
3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126320076
N-[(Z)-(3,4-diethoxy-5-nitrophenyl)methylideneamino]pyridine-4-carboxamide
CID 110514737
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126260018
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide (CID 171987893) is N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide is CCOc1cc(/C=N/NC(=O)c2ccncc2)cc(I)c1OCCOc1ccc(Cl)cc1C.
What is the InChIKey of N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is PTRRBTQTHRNJLW-RWPZCVJISA-N. The full InChI is InChI=1S/C24H23ClIN3O4/c1-3-31-22-14-17(15-28-29-24(30)18-6-8-27-9-7-18)13-20(26)23(22)33-11-10-32-21-5-4-19(25)12-16(21)2/h4-9,12-15H,3,10-11H2,1-2H3,(H,29,30)/b28-15+.
What are the key properties of N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide?
N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 579.82 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 171987893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).