N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide

C18H17Cl2N3O4 — CID 135560328

IUPACN-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)ccc1O
InChIInChI=1S/C18H17Cl2N3O4/c1-27-16-8-11(2-5-15(16)24)10-21-23-18(26)7-6-17(25)22-14-4-3-12(19)9-13(14)20/h2-5,8-10,24H,6-7H2,1H3,(H,22,25)(H,23,26)/b21-10+
InChIKeyXZVHFBPXZIHOLZ-UFFVCSGVSA-N
MW410.26 g/mol
LogP3.58
Rot. Bonds7

About N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide

N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide (PubChem CID 135560328) has the molecular formula C18H17Cl2N3O4 and a molecular weight of 410.26 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
PubChem CID135560328
Molecular FormulaC18H17Cl2N3O4
Molecular Weight410.26 g/mol
Exact Mass409.06
IUPAC NameN-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
SMILESCOc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)ccc1O
InChIInChI=1S/C18H17Cl2N3O4/c1-27-16-8-11(2-5-15(16)24)10-21-23-18(26)7-6-17(25)22-14-4-3-12(19)9-13(14)20/h2-5,8-10,24H,6-7H2,1H3,(H,22,25)(H,23,26)/b21-10+
InChIKeyXZVHFBPXZIHOLZ-UFFVCSGVSA-N
XLogP3.58
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.26
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', '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-(4-chloro-2-methylphenyl)-N'-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide
CID 136861867
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(2-methoxyphenyl)butanediamide
CID 135684538
N,N'-bis[(4-hydroxy-3-methoxyphenyl)methylideneamino]hexanediamide
CID 4295517
N-(2,4-dichlorophenyl)-N'-[(2-methoxyphenyl)methylideneamino]butanediamide
CID 5230712
N-(2-chlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135683659
N-(2,4-dichlorophenyl)-N'-[[4-(dimethylamino)phenyl]methylideneamino]butanediamide
CID 5229962
N-(2-chlorophenyl)-N'-[(3-methoxy-4-methylphenyl)methylideneamino]butanediamide
CID 3707643
N-(2,3-dichlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 3379580
8-[(2E)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-8-oxooctanoic acid
CID 135757722
1-(4-chlorophenyl)-3-[(4-hydroxy-3-methoxyphenyl)methylideneamino]urea
CID 682276
4-hydroxy-N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pentanamide
CID 2828255
N-(3,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]propanediamide
CID 135419540

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide (CID 135560328) is N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide is COc1cc(/C=N/NC(=O)CCC(=O)Nc2ccc(Cl)cc2Cl)ccc1O.
What is the InChIKey of N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide?
The InChIKey is XZVHFBPXZIHOLZ-UFFVCSGVSA-N. The full InChI is InChI=1S/C18H17Cl2N3O4/c1-27-16-8-11(2-5-15(16)24)10-21-23-18(26)7-6-17(25)22-14-4-3-12(19)9-13(14)20/h2-5,8-10,24H,6-7H2,1H3,(H,22,25)(H,23,26)/b21-10+.
What are the key properties of N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide?
N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide has a molecular weight of 410.26 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135560328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).