N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide

C18H18ClN3O3 — CID 135492196

IUPACN'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)N/N=C/c2cc(Cl)ccc2O)c1
InChIInChI=1S/C18H18ClN3O3/c1-12-3-2-4-15(9-12)21-17(24)7-8-18(25)22-20-11-13-10-14(19)5-6-16(13)23/h2-6,9-11,23H,7-8H2,1H3,(H,21,24)(H,22,25)/b20-11+
InChIKeyCWXSLFWISHNCJR-RGVLZGJSSA-N
MW359.81 g/mol
LogP3.22
Rot. Bonds6

About N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide

N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide (PubChem CID 135492196) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
PubChem CID135492196
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC NameN'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide
SMILESCc1cccc(NC(=O)CCC(=O)N/N=C/c2cc(Cl)ccc2O)c1
InChIInChI=1S/C18H18ClN3O3/c1-12-3-2-4-15(9-12)21-17(24)7-8-18(25)22-20-11-13-10-14(19)5-6-16(13)23/h2-6,9-11,23H,7-8H2,1H3,(H,21,24)(H,22,25)/b20-11+
InChIKeyCWXSLFWISHNCJR-RGVLZGJSSA-N
XLogP3.22
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-(2-hydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135683576
N-(4-Fluorophenyl)-3-{N'-[(E)-(4-hydroxyphenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135625972
N-(4-chloro-2-methylphenyl)-4-[(2E)-2-(2-hydroxy-5-nitrobenzylidene)hydrazinyl]-4-oxobutanamide
CID 135403929
N-(3-Chlorophenyl)-3-{N'-[(E)-(2-hydroxy-5-nitrophenyl)methylidene]hydrazinecarbonyl}propanamide
CID 135439752
1-(4-chlorophenyl)-N'-[(E)-(2-hydroxyphenyl)methylidene]-5-oxopyrrolidine-3-carbohydrazide
CID 135492281
3-{N'-[(E)-(2,4-Dihydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(3-methylphenyl)propanamide
CID 135504206
4-[(2E)-2-(3-allyl-2-hydroxybenzylidene)hydrazino]-N-(4-fluorophenyl)-4-oxobutanamide
CID 135517031
N'-(2-Hydroxybenzylidene)-2-(3-toluidino)acetohydrazide
CID 135479388
N-(4-fluorophenyl)-4-[(2E)-2-(2-hydroxybenzylidene)hydrazinyl]-4-oxobutanamide
CID 135439722
4-[(2E)-2-(3-allyl-2-hydroxybenzylidene)hydrazino]-N-(4-methylphenyl)-4-oxobutanamide
CID 135517011
3-{N'-[(E)-(4-Hydroxyphenyl)methylidene]hydrazinecarbonyl}-N-(4-methylphenyl)propanamide
CID 135745099
2-[2-(2,6-dichloroanilino)phenyl]-N-[(E)-(2-hydroxyphenyl)methyleneamino]acetamide
CID 135465371

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide?
The IUPAC name of N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide (CID 135492196) is N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide.
What is the SMILES notation for N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide?
The canonical SMILES for N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide is Cc1cccc(NC(=O)CCC(=O)N/N=C/c2cc(Cl)ccc2O)c1.
What is the InChIKey of N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide?
The InChIKey is CWXSLFWISHNCJR-RGVLZGJSSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c1-12-3-2-4-15(9-12)21-17(24)7-8-18(25)22-20-11-13-10-14(19)5-6-16(13)23/h2-6,9-11,23H,7-8H2,1H3,(H,21,24)(H,22,25)/b20-11+.
What are the key properties of N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide?
N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide has a molecular weight of 359.81 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]-N-(3-methylphenyl)butanediamide is sourced from PubChem (CID 135492196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).