N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide

C17H15Cl2N3O3 — CID 135418654

IUPACN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C17H15Cl2N3O3/c1-2-15(23)21-13-5-3-10(4-6-13)17(25)22-20-9-11-7-12(18)8-14(19)16(11)24/h3-9,24H,2H2,1H3,(H,21,23)(H,22,25)/b20-9+
InChIKeyPYNLNRNSHPLCCV-AWQFTUOYSA-N
MW380.23 g/mol
LogP3.81
Rot. Bonds5

About N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide (PubChem CID 135418654) has the molecular formula C17H15Cl2N3O3 and a molecular weight of 380.23 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
PubChem CID135418654
Molecular FormulaC17H15Cl2N3O3
Molecular Weight380.23 g/mol
Exact Mass379.05
IUPAC NameN-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide
SMILESCCC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1
InChIInChI=1S/C17H15Cl2N3O3/c1-2-15(23)21-13-5-3-10(4-6-13)17(25)22-20-9-11-7-12(18)8-14(19)16(11)24/h3-9,24H,2H2,1H3,(H,21,23)(H,22,25)/b20-9+
InChIKeyPYNLNRNSHPLCCV-AWQFTUOYSA-N
XLogP3.81
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.23
LogP ≤ 53.81
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-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide?
The IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide (CID 135418654) is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide.
What is the SMILES notation for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide?
The canonical SMILES for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide is CCC(=O)Nc1ccc(C(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1.
What is the InChIKey of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide?
The InChIKey is PYNLNRNSHPLCCV-AWQFTUOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O3/c1-2-15(23)21-13-5-3-10(4-6-13)17(25)22-20-9-11-7-12(18)8-14(19)16(11)24/h3-9,24H,2H2,1H3,(H,21,23)(H,22,25)/b20-9+.
What are the key properties of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide?
N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide has a molecular weight of 380.23 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-4-(propanoylamino)benzamide is sourced from PubChem (CID 135418654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).