N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide

C18H17Cl2N3O3 — CID 135418689

IUPACN-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O)NCc1ccccc1
InChIInChI=1S/C18H17Cl2N3O3/c19-14-8-13(18(26)15(20)9-14)11-22-23-17(25)7-6-16(24)21-10-12-4-2-1-3-5-12/h1-5,8-9,11,26H,6-7,10H2,(H,21,24)(H,23,25)/b22-11+
InChIKeyAAMXQDYDIBXIKU-SSDVNMTOSA-N
MW394.26 g/mol
LogP3.25
Rot. Bonds7

About N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide

N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide (PubChem CID 135418689) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide
PubChem CID135418689
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC NameN-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide
SMILESO=C(CCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O)NCc1ccccc1
InChIInChI=1S/C18H17Cl2N3O3/c19-14-8-13(18(26)15(20)9-14)11-22-23-17(25)7-6-16(24)21-10-12-4-2-1-3-5-12/h1-5,8-9,11,26H,6-7,10H2,(H,21,24)(H,23,25)/b22-11+
InChIKeyAAMXQDYDIBXIKU-SSDVNMTOSA-N
XLogP3.25
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.25
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide?
The IUPAC name of N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide (CID 135418689) is N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide.
What is the SMILES notation for N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide?
The canonical SMILES for N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide is O=C(CCC(=O)N/N=C/c1cc(Cl)cc(Cl)c1O)NCc1ccccc1.
What is the InChIKey of N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide?
The InChIKey is AAMXQDYDIBXIKU-SSDVNMTOSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c19-14-8-13(18(26)15(20)9-14)11-22-23-17(25)7-6-16(24)21-10-12-4-2-1-3-5-12/h1-5,8-9,11,26H,6-7,10H2,(H,21,24)(H,23,25)/b22-11+.
What are the key properties of N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide?
N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide has a molecular weight of 394.26 g/mol, XLogP of 3.25, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]butanediamide is sourced from PubChem (CID 135418689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).