N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide

C23H24IN3O5 — CID 3313873

IUPACN-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
SMILESC#CCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C23H24IN3O5/c1-4-12-32-23-19(24)13-16(14-20(23)30-3)15-25-27-22(29)11-10-21(28)26-17-6-8-18(9-7-17)31-5-2/h1,6-9,13-15H,5,10-12H2,2-3H3,(H,26,28)(H,27,29)
InChIKeyVFGMOUSSHZNLPQ-UHFFFAOYSA-N
MW549.37 g/mol
LogP3.58
Rot. Bonds11

About N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide

N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide (PubChem CID 3313873) has the molecular formula C23H24IN3O5 and a molecular weight of 549.37 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
PubChem CID3313873
Molecular FormulaC23H24IN3O5
Molecular Weight549.37 g/mol
Exact Mass549.08
IUPAC NameN-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
SMILESC#CCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C23H24IN3O5/c1-4-12-32-23-19(24)13-16(14-20(23)30-3)15-25-27-22(29)11-10-21(28)26-17-6-8-18(9-7-17)31-5-2/h1,6-9,13-15H,5,10-12H2,2-3H3,(H,26,28)(H,27,29)
InChIKeyVFGMOUSSHZNLPQ-UHFFFAOYSA-N
XLogP3.58
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.37
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 5204637
N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3264941
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4210006
N'-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4557774
N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
CID 3954726
N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4210706
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 3670628
N-(4-ethoxyphenyl)-1-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methanimine
CID 126215520
N'-[(4-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3986274

Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide (CID 3313873) is N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide is C#CCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2ccc(OCC)cc2)cc1OC.
What is the InChIKey of N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide?
The InChIKey is VFGMOUSSHZNLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24IN3O5/c1-4-12-32-23-19(24)13-16(14-20(23)30-3)15-25-27-22(29)11-10-21(28)26-17-6-8-18(9-7-17)31-5-2/h1,6-9,13-15H,5,10-12H2,2-3H3,(H,26,28)(H,27,29).
What are the key properties of N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide?
N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide has a molecular weight of 549.37 g/mol, XLogP of 3.58, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3313873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).