(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide

C17H17BrN2O2 — CID 7702289

IUPAC(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)O/N=C\c2ccc(Br)cc2)c1
InChIInChI=1S/C17H17BrN2O2/c1-12-4-3-5-16(10-12)20-17(21)13(2)22-19-11-14-6-8-15(18)9-7-14/h3-11,13H,1-2H3,(H,20,21)/b19-11-/t13-/m0/s1
InChIKeyMBDKBLMTIOEQIR-JFENUBAZSA-N
MW361.24 g/mol
LogP4.14
Rot. Bonds5

About (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide

(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide (PubChem CID 7702289) has the molecular formula C17H17BrN2O2 and a molecular weight of 361.24 g/mol. Its IUPAC name is (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
PubChem CID7702289
Molecular FormulaC17H17BrN2O2
Molecular Weight361.24 g/mol
Exact Mass360.05
IUPAC Name(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
SMILESCc1cccc(NC(=O)[C@H](C)O/N=C\c2ccc(Br)cc2)c1
InChIInChI=1S/C17H17BrN2O2/c1-12-4-3-5-16(10-12)20-17(21)13(2)22-19-11-14-6-8-15(18)9-7-14/h3-11,13H,1-2H3,(H,20,21)/b19-11-/t13-/m0/s1
InChIKeyMBDKBLMTIOEQIR-JFENUBAZSA-N
XLogP4.14
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(Z)-(4-ethylphenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 7699307
(2S)-2-[(4-ethoxyphenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 129449168
(2S)-2-[(Z)-benzylideneamino]oxy-N-phenylpropanamide
CID 7644163
2-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide
CID 18273465
(2R)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(2,3,4-trifluorophenyl)propanamide
CID 7702302
(2R)-N-(3-cyanophenyl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxypropanamide
CID 7669953
(2S)-N-(3-chlorophenyl)-2-[(Z)-(3-fluorophenyl)methylideneamino]oxypropanamide
CID 7704553
(2R)-2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 7946484
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
N-(3,4-dimethoxyphenyl)-2-[(E)-(3,4-dimethoxyphenyl)methylideneamino]oxypropanamide
CID 24511843
(2S)-2-(4-bromo-2-fluorophenoxy)-N-(3-methylphenyl)propanamide
CID 7695759
N-(3-bromophenyl)-2-[(Z)-(4-methylphenyl)methylideneamino]oxyacetamide
CID 7705224

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide?
The IUPAC name of (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide (CID 7702289) is (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide is Cc1cccc(NC(=O)[C@H](C)O/N=C\c2ccc(Br)cc2)c1.
What is the InChIKey of (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide?
The InChIKey is MBDKBLMTIOEQIR-JFENUBAZSA-N. The full InChI is InChI=1S/C17H17BrN2O2/c1-12-4-3-5-16(10-12)20-17(21)13(2)22-19-11-14-6-8-15(18)9-7-14/h3-11,13H,1-2H3,(H,20,21)/b19-11-/t13-/m0/s1.
What are the key properties of (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide?
(2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide has a molecular weight of 361.24 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(Z)-(4-bromophenyl)methylideneamino]oxy-N-(3-methylphenyl)propanamide is sourced from PubChem (CID 7702289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).