N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

C22H26IN3O5 — CID 3264941

IUPACN'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C22H26IN3O5/c1-4-11-31-22-18(23)12-15(13-19(22)30-3)14-24-26-21(28)10-9-20(27)25-16-5-7-17(29-2)8-6-16/h5-8,12-14H,4,9-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyVHXPMCKWOPOWQM-UHFFFAOYSA-N
MW539.37 g/mol
LogP3.97
Rot. Bonds11

About N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide

N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (PubChem CID 3264941) has the molecular formula C22H26IN3O5 and a molecular weight of 539.37 g/mol. Its IUPAC name is N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
PubChem CID3264941
Molecular FormulaC22H26IN3O5
Molecular Weight539.37 g/mol
Exact Mass539.09
IUPAC NameN'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
SMILESCCCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C22H26IN3O5/c1-4-11-31-22-18(23)12-15(13-19(22)30-3)14-24-26-21(28)10-9-20(27)25-16-5-7-17(29-2)8-6-16/h5-8,12-14H,4,9-11H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyVHXPMCKWOPOWQM-UHFFFAOYSA-N
XLogP3.97
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.37
LogP ≤ 53.97
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'}

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Related Compounds

N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3929019
N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
CID 3313873
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
CID 3954726
N'-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 3473434
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962
N-(4-methoxyphenyl)-N'-[(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 3486320
4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846
N'-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4540301
N'-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4540205
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3344111
N'-[(5-bromo-2-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 4591503
N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 6144716

Frequently Asked Questions

What is the IUPAC name of N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The IUPAC name of N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide (CID 3264941) is N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide.
What is the SMILES notation for N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The canonical SMILES for N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is CCCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2ccc(OC)cc2)cc1OC.
What is the InChIKey of N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
The InChIKey is VHXPMCKWOPOWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26IN3O5/c1-4-11-31-22-18(23)12-15(13-19(22)30-3)14-24-26-21(28)10-9-20(27)25-16-5-7-17(29-2)8-6-16/h5-8,12-14H,4,9-11H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide?
N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide has a molecular weight of 539.37 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide is sourced from PubChem (CID 3264941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).