N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide

C19H19FIN3O4 — CID 3954726

IUPACN-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(F)cc2)cc(I)c1OC
InChIInChI=1S/C19H19FIN3O4/c1-27-16-10-12(9-15(21)19(16)28-2)11-22-24-18(26)8-7-17(25)23-14-5-3-13(20)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyDEBFUKUHWHCETH-UHFFFAOYSA-N
MW499.28 g/mol
LogP3.32
Rot. Bonds8

About N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide

N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide (PubChem CID 3954726) has the molecular formula C19H19FIN3O4 and a molecular weight of 499.28 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
PubChem CID3954726
Molecular FormulaC19H19FIN3O4
Molecular Weight499.28 g/mol
Exact Mass499.04
IUPAC NameN-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(F)cc2)cc(I)c1OC
InChIInChI=1S/C19H19FIN3O4/c1-27-16-10-12(9-15(21)19(16)28-2)11-22-24-18(26)8-7-17(25)23-14-5-3-13(20)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyDEBFUKUHWHCETH-UHFFFAOYSA-N
XLogP3.32
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177833
N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3264941
N-(4-bromophenyl)-N'-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]butanediamide
CID 6144716
N-(4-ethoxyphenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]butanediamide
CID 3313873
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
2-fluoro-N-[3-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]benzamide
CID 3512736
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4539726
N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 126160204
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
CID 126175404
N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4273432
N'-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-(4-methylphenyl)propanediamide
CID 3462962

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide (CID 3954726) is N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccc(F)cc2)cc(I)c1OC.
What is the InChIKey of N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide?
The InChIKey is DEBFUKUHWHCETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FIN3O4/c1-27-16-10-12(9-15(21)19(16)28-2)11-22-24-18(26)8-7-17(25)23-14-5-3-13(20)4-6-14/h3-6,9-11H,7-8H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide?
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide has a molecular weight of 499.28 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 3954726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).