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

C21H21ClIN3O4 — CID 4273432

IUPACN-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide
SMILESC=CCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C21H21ClIN3O4/c1-3-9-30-21-17(23)10-14(11-18(21)29-2)13-24-26-20(28)8-7-19(27)25-16-6-4-5-15(22)12-16/h3-6,10-13H,1,7-9H2,2H3,(H,25,27)(H,26,28)
InChIKeyBPEMYWNYOVROCH-UHFFFAOYSA-N
MW541.77 g/mol
LogP4.39
Rot. Bonds10

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

N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide (PubChem CID 4273432) has the molecular formula C21H21ClIN3O4 and a molecular weight of 541.77 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide
PubChem CID4273432
Molecular FormulaC21H21ClIN3O4
Molecular Weight541.77 g/mol
Exact Mass541.03
IUPAC NameN-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide
SMILESC=CCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OC
InChIInChI=1S/C21H21ClIN3O4/c1-3-9-30-21-17(23)10-14(11-18(21)29-2)13-24-26-20(28)8-7-19(27)25-16-6-4-5-15(22)12-16/h3-6,10-13H,1,7-9H2,2H3,(H,25,27)(H,26,28)
InChIKeyBPEMYWNYOVROCH-UHFFFAOYSA-N
XLogP4.39
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.77
LogP ≤ 54.39
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': 'isolated_alkene', '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-chlorophenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4539726
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
N'-[(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 3264941
N'-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 4312607
1-(3-chlorophenyl)-3-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]urea
CID 19172582
N'-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-N-(4-ethoxyphenyl)butanediamide
CID 4210706
N-(3-chloro-4-methylphenyl)-N'-[(3-ethoxy-5-iodo-4-methoxyphenyl)methylideneamino]butanediamide
CID 4215049
N-(3-chlorophenyl)-N'-[(Z)-(4-chlorophenyl)methylideneamino]butanediamide
CID 6161963
3-[2-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylidene]hydrazinyl]benzoic acid
CID 3559051

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide (CID 4273432) is N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide is C=CCOc1c(I)cc(C=NNC(=O)CCC(=O)Nc2cccc(Cl)c2)cc1OC.
What is the InChIKey of N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide?
The InChIKey is BPEMYWNYOVROCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClIN3O4/c1-3-9-30-21-17(23)10-14(11-18(21)29-2)13-24-26-20(28)8-7-19(27)25-16-6-4-5-15(22)12-16/h3-6,10-13H,1,7-9H2,2H3,(H,25,27)(H,26,28).
What are the key properties of N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide?
N-(3-chlorophenyl)-N'-[(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide has a molecular weight of 541.77 g/mol, XLogP of 4.39, 10 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-iodo-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 4273432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).