N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide

C17H18BrN3O3 — CID 135957637

IUPACN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C17H18BrN3O3/c1-11(20-14-4-6-15(24-2)7-5-14)17(23)21-19-10-12-9-13(18)3-8-16(12)22/h3-11,20,22H,1-2H3,(H,21,23)/b19-10+
InChIKeyCZYRBULIGXHARK-VXLYETTFSA-N
MW392.25 g/mol
LogP3.11
Rot. Bonds6

About N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide (PubChem CID 135957637) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide.

Molecular Properties

Compound NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
PubChem CID135957637
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC NameN-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2O)cc1
InChIInChI=1S/C17H18BrN3O3/c1-11(20-14-4-6-15(24-2)7-5-14)17(23)21-19-10-12-9-13(18)3-8-16(12)22/h3-11,20,22H,1-2H3,(H,21,23)/b19-10+
InChIKeyCZYRBULIGXHARK-VXLYETTFSA-N
XLogP3.11
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', '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-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135679505
(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720614
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135782070
N-[1-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 135717378
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(naphthalen-2-ylamino)propanamide
CID 3564415
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136705939
2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135782013
(2R)-2-(4-methoxyanilino)-N-[(4-methoxyphenyl)methylideneamino]propanamide
CID 840626
(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 137207087
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5055270
N'-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-N-(4-methoxyphenyl)butanediamide
CID 135650786
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
The IUPAC name of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide (CID 135957637) is N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide.
What is the SMILES notation for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
The canonical SMILES for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide is COc1ccc(NC(C)C(=O)N/N=C/c2cc(Br)ccc2O)cc1.
What is the InChIKey of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
The InChIKey is CZYRBULIGXHARK-VXLYETTFSA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-11(20-14-4-6-15(24-2)7-5-14)17(23)21-19-10-12-9-13(18)3-8-16(12)22/h3-11,20,22H,1-2H3,(H,21,23)/b19-10+.
What are the key properties of N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide?
N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide has a molecular weight of 392.25 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide is sourced from PubChem (CID 135957637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).