N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide

C20H21ClIN3O4 — CID 4539726

IUPACN-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc(I)c1OC
InChIInChI=1S/C20H21ClIN3O4/c1-3-29-17-10-13(9-16(22)20(17)28-2)12-23-25-19(27)8-7-18(26)24-15-6-4-5-14(21)11-15/h4-6,9-12H,3,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyGNGZHOJMZPUBDH-UHFFFAOYSA-N
MW529.76 g/mol
LogP4.22
Rot. Bonds9

About N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide

N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide (PubChem CID 4539726) has the molecular formula C20H21ClIN3O4 and a molecular weight of 529.76 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
PubChem CID4539726
Molecular FormulaC20H21ClIN3O4
Molecular Weight529.76 g/mol
Exact Mass529.03
IUPAC NameN-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc(I)c1OC
InChIInChI=1S/C20H21ClIN3O4/c1-3-29-17-10-13(9-16(22)20(17)28-2)12-23-25-19(27)8-7-18(26)24-15-6-4-5-14(21)11-15/h4-6,9-12H,3,7-8H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyGNGZHOJMZPUBDH-UHFFFAOYSA-N
XLogP4.22
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.76
LogP ≤ 54.22
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

ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3477206
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide
CID 4273432
N'-[(3-bromo-4-butoxy-5-ethoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4660624
N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 3344111
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
N-[(2R)-butan-2-yl]-N'-[(Z)-[4-[2-(3-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
CID 126160895
N-(3-chlorophenyl)-N'-[(4-methoxyphenyl)methylideneamino]butanediamide
CID 3336715
N'-[(4-butoxy-3-methoxyphenyl)methylideneamino]-N-(3-chlorophenyl)butanediamide
CID 4654054
N-(4-fluorophenyl)-N'-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]butanediamide
CID 3954726
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3312863
N-(3-chlorophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]butanediamide
CID 6161963

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide (CID 4539726) is N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc(I)c1OC.
What is the InChIKey of N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide?
The InChIKey is GNGZHOJMZPUBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClIN3O4/c1-3-29-17-10-13(9-16(22)20(17)28-2)12-23-25-19(27)8-7-18(26)24-15-6-4-5-14(21)11-15/h4-6,9-12H,3,7-8H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide?
N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide has a molecular weight of 529.76 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 4539726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).