N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide

C17H15Cl2N3O4 — CID 135419540

IUPACN-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C17H15Cl2N3O4/c1-26-15-6-10(2-5-14(15)23)9-20-22-17(25)8-16(24)21-11-3-4-12(18)13(19)7-11/h2-7,9,23H,8H2,1H3,(H,21,24)(H,22,25)/b20-9+
InChIKeyNMJOEFAZDSMGLH-AWQFTUOYSA-N
MW396.23 g/mol
LogP3.19
Rot. Bonds6

About N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide

N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide (PubChem CID 135419540) has the molecular formula C17H15Cl2N3O4 and a molecular weight of 396.23 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
PubChem CID135419540
Molecular FormulaC17H15Cl2N3O4
Molecular Weight396.23 g/mol
Exact Mass395.04
IUPAC NameN-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
SMILESCOc1cc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C17H15Cl2N3O4/c1-26-15-6-10(2-5-14(15)23)9-20-22-17(25)8-16(24)21-11-3-4-12(18)13(19)7-11/h2-7,9,23H,8H2,1H3,(H,21,24)(H,22,25)/b20-9+
InChIKeyNMJOEFAZDSMGLH-AWQFTUOYSA-N
XLogP3.19
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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

N-(3,4-dichlorophenyl)-N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 6297265
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-phenylpropanediamide
CID 135613940
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(4-methoxyphenyl)propanediamide
CID 135716571
N-(2-chlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135683659
N-(2,3-dichlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 3379580
N-(3,4-dichlorophenyl)-N'-[(Z)-(4-hydroxyphenyl)methylideneamino]propanediamide
CID 136773637
N-(3,4-dichlorophenyl)-N'-[(4-methylphenyl)methylideneamino]propanediamide
CID 4571509
N-(3,4-dichlorophenyl)-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135716686
N-(3,4-dichlorophenyl)-N'-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]propanediamide
CID 171979471
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methylphenyl)propanediamide
CID 135821509
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-(3-chloro-4-methylphenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 4596393

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide?
The IUPAC name of N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide (CID 135419540) is N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide is COc1cc(/C=N/NC(=O)CC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1O.
What is the InChIKey of N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide?
The InChIKey is NMJOEFAZDSMGLH-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O4/c1-26-15-6-10(2-5-14(15)23)9-20-22-17(25)8-16(24)21-11-3-4-12(18)13(19)7-11/h2-7,9,23H,8H2,1H3,(H,21,24)(H,22,25)/b20-9+.
What are the key properties of N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide?
N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide has a molecular weight of 396.23 g/mol, XLogP of 3.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide is sourced from PubChem (CID 135419540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).