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

C21H23ClIN3O4 — CID 4215049

IUPACN-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc(I)c1OC
InChIInChI=1S/C21H23ClIN3O4/c1-4-30-18-10-14(9-17(23)21(18)29-3)12-24-26-20(28)8-7-19(27)25-15-6-5-13(2)16(22)11-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyPIFSTSOOROKLDI-UHFFFAOYSA-N
MW543.79 g/mol
LogP4.53
Rot. Bonds9

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

N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide (PubChem CID 4215049) has the molecular formula C21H23ClIN3O4 and a molecular weight of 543.79 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
PubChem CID4215049
Molecular FormulaC21H23ClIN3O4
Molecular Weight543.79 g/mol
Exact Mass543.04
IUPAC NameN-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
SMILESCCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc(I)c1OC
InChIInChI=1S/C21H23ClIN3O4/c1-4-30-18-10-14(9-17(23)21(18)29-3)12-24-26-20(28)8-7-19(27)25-15-6-5-13(2)16(22)11-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,25,27)(H,26,28)
InChIKeyPIFSTSOOROKLDI-UHFFFAOYSA-N
XLogP4.53
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.79
LogP ≤ 54.53
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-(3-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4539726
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-propoxyphenyl)methylideneamino]propanediamide
CID 4544103
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126318859
N-[(E)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126309260
N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 5036413
ethyl 2-[2-bromo-4-[[[4-(3-chloro-4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3952485
ethyl 2-[2-ethoxy-6-iodo-4-[[[4-(4-methylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3312863
N-(2,3-dichlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]propanediamide
CID 3909098
N'-[(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
CID 3670628
ethyl 2-[4-[[[4-(3-chloroanilino)-4-oxobutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 3477206
N'-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
CID 3376367
N-(3-chloro-4-methylphenyl)-N'-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]butanediamide
CID 3304806

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide (CID 4215049) is N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc(I)c1OC.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide?
The InChIKey is PIFSTSOOROKLDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClIN3O4/c1-4-30-18-10-14(9-17(23)21(18)29-3)12-24-26-20(28)8-7-19(27)25-15-6-5-13(2)16(22)11-15/h5-6,9-12H,4,7-8H2,1-3H3,(H,25,27)(H,26,28).
What are the key properties of N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide?
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide has a molecular weight of 543.79 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 4215049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).