N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

C28H32IN3O5 — CID 4988986

IUPACN-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCCCCCOc1ccc(OCCOc2c(I)cc(C=NNC(=O)c3ccncc3)cc2OC)cc1
InChIInChI=1S/C28H32IN3O5/c1-3-4-5-6-15-35-23-7-9-24(10-8-23)36-16-17-37-27-25(29)18-21(19-26(27)34-2)20-31-32-28(33)22-11-13-30-14-12-22/h7-14,18-20H,3-6,15-17H2,1-2H3,(H,32,33)
InChIKeyPWQAFBZFXJFLBI-UHFFFAOYSA-N
MW617.48 g/mol
LogP5.88
Rot. Bonds15

About N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide

N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (PubChem CID 4988986) has the molecular formula C28H32IN3O5 and a molecular weight of 617.48 g/mol. Its IUPAC name is N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
PubChem CID4988986
Molecular FormulaC28H32IN3O5
Molecular Weight617.48 g/mol
Exact Mass617.14
IUPAC NameN-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
SMILESCCCCCCOc1ccc(OCCOc2c(I)cc(C=NNC(=O)c3ccncc3)cc2OC)cc1
InChIInChI=1S/C28H32IN3O5/c1-3-4-5-6-15-35-23-7-9-24(10-8-23)36-16-17-37-27-25(29)18-21(19-26(27)34-2)20-31-32-28(33)22-11-13-30-14-12-22/h7-14,18-20H,3-6,15-17H2,1-2H3,(H,32,33)
InChIKeyPWQAFBZFXJFLBI-UHFFFAOYSA-N
XLogP5.88
TPSA91.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.48
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846
N-[[3-bromo-4-[2-(4-bromophenoxy)ethoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 5175553
N-[(E)-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6877152
N-[(E)-[3-bromo-4-[3-(4-chlorophenoxy)propoxy]-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6876028
N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144
N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6321940
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945412
3-ethoxy-N-[(E)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 126329810
N-[(E)-[4-[2-(4-chloro-2-methylphenoxy)ethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]pyridine-4-carboxamide
CID 171987893
4-bromo-N-[(3-chloro-5-methoxy-4-octoxyphenyl)methylideneamino]benzamide
CID 5184959
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 6894142
3-ethoxy-N-[(E)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126320076

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The IUPAC name of N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide (CID 4988986) is N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide.
What is the SMILES notation for N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The canonical SMILES for N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is CCCCCCOc1ccc(OCCOc2c(I)cc(C=NNC(=O)c3ccncc3)cc2OC)cc1.
What is the InChIKey of N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
The InChIKey is PWQAFBZFXJFLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32IN3O5/c1-3-4-5-6-15-35-23-7-9-24(10-8-23)36-16-17-37-27-25(29)18-21(19-26(27)34-2)20-31-32-28(33)22-11-13-30-14-12-22/h7-14,18-20H,3-6,15-17H2,1-2H3,(H,32,33).
What are the key properties of N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide?
N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide has a molecular weight of 617.48 g/mol, XLogP of 5.88, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(4-hexoxyphenoxy)ethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]pyridine-4-carboxamide is sourced from PubChem (CID 4988986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).