(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide

C17H18BrN3O2 — CID 136720614

IUPAC(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc(Br)ccc2O)cc1
InChIInChI=1S/C17H18BrN3O2/c1-11-3-6-15(7-4-11)20-12(2)17(23)21-19-10-13-9-14(18)5-8-16(13)22/h3-10,12,20,22H,1-2H3,(H,21,23)/b19-10-/t12-/m0/s1
InChIKeyHKWIYUBNDYESEV-ZTPSMGMTSA-N
MW376.25 g/mol
LogP3.41
Rot. Bonds5

About (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide

(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide (PubChem CID 136720614) has the molecular formula C17H18BrN3O2 and a molecular weight of 376.25 g/mol. Its IUPAC name is (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
PubChem CID136720614
Molecular FormulaC17H18BrN3O2
Molecular Weight376.25 g/mol
Exact Mass375.06
IUPAC Name(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
SMILESCc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc(Br)ccc2O)cc1
InChIInChI=1S/C17H18BrN3O2/c1-11-3-6-15(7-4-11)20-12(2)17(23)21-19-10-13-9-14(18)5-8-16(13)22/h3-10,12,20,22H,1-2H3,(H,21,23)/b19-10-/t12-/m0/s1
InChIKeyHKWIYUBNDYESEV-ZTPSMGMTSA-N
XLogP3.41
TPSA73.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.41
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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Related Compounds

N-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135957637
(2R)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136851943
(2S)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 135830802
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 136705939
2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135782013
(2S)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136720612
(2S)-2-(4-bromoanilino)-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]propanamide
CID 137207087
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135679505
(2S)-N-[(Z)-(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-fluoroanilino)propanamide
CID 136884144
N-[(5-chloro-2-hydroxyphenyl)methylideneamino]-2-(4-fluoroanilino)propanamide
CID 3634771
(2R)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide
CID 136670442
2-bromo-N-[1-[2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 3939768

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The IUPAC name of (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide (CID 136720614) is (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The canonical SMILES for (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide is Cc1ccc(N[C@@H](C)C(=O)N/N=C\c2cc(Br)ccc2O)cc1.
What is the InChIKey of (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
The InChIKey is HKWIYUBNDYESEV-ZTPSMGMTSA-N. The full InChI is InChI=1S/C17H18BrN3O2/c1-11-3-6-15(7-4-11)20-12(2)17(23)21-19-10-13-9-14(18)5-8-16(13)22/h3-10,12,20,22H,1-2H3,(H,21,23)/b19-10-/t12-/m0/s1.
What are the key properties of (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide?
(2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide has a molecular weight of 376.25 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]-2-(4-methylanilino)propanamide is sourced from PubChem (CID 136720614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).