(2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide

C24H20BrN3O3 — CID 1491305

IUPAC(2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESO=C(NN=Cc1ccc(Br)cc1)[C@@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H20BrN3O3/c25-19-9-5-17(6-10-19)14-26-27-23(30)22(13-16-7-11-20(29)12-8-16)28-15-18-3-1-2-4-21(18)24(28)31/h1-12,14,22,29H,13,15H2,(H,27,30)/t22-/m1/s1
InChIKeyVNJCUTGLDCYNKJ-JOCHJYFZSA-N
MW478.35 g/mol
LogP3.87
Rot. Bonds6

About (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide

(2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide (PubChem CID 1491305) has the molecular formula C24H20BrN3O3 and a molecular weight of 478.35 g/mol. Its IUPAC name is (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
PubChem CID1491305
Molecular FormulaC24H20BrN3O3
Molecular Weight478.35 g/mol
Exact Mass477.07
IUPAC Name(2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide
SMILESO=C(NN=Cc1ccc(Br)cc1)[C@@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C24H20BrN3O3/c25-19-9-5-17(6-10-19)14-26-27-23(30)22(13-16-7-11-20(29)12-8-16)28-15-18-3-1-2-4-21(18)24(28)31/h1-12,14,22,29H,13,15H2,(H,27,30)/t22-/m1/s1
InChIKeyVNJCUTGLDCYNKJ-JOCHJYFZSA-N
XLogP3.87
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.35
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl (2R)-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanoate
CID 7086124
(2R)-N-(4-bromo-2-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688537
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2S)-N-(4-bromophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688824
N-[(4-bromophenyl)methylideneamino]-2,2-diphenylacetamide
CID 3462678
(2S)-N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamide
CID 122178484
N-(furan-2-ylmethyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947979
N-[2-(diethylamino)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905607
2-(4-bromophenoxy)-N-[(E)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 135659445
(2R)-2-(4-bromophenoxy)-N-[(Z)-(4-hydroxyphenyl)methylideneamino]propanamide
CID 136766953
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
4-[(4-bromophenyl)methoxy]-N-[(Z)-(4-hydroxyphenyl)methylideneamino]benzamide
CID 136845072

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The IUPAC name of (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide (CID 1491305) is (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide.
What is the SMILES notation for (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The canonical SMILES for (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide is O=C(NN=Cc1ccc(Br)cc1)[C@@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide?
The InChIKey is VNJCUTGLDCYNKJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H20BrN3O3/c25-19-9-5-17(6-10-19)14-26-27-23(30)22(13-16-7-11-20(29)12-8-16)28-15-18-3-1-2-4-21(18)24(28)31/h1-12,14,22,29H,13,15H2,(H,27,30)/t22-/m1/s1.
What are the key properties of (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide?
(2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide has a molecular weight of 478.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4-bromophenyl)methylideneamino]-3-(4-hydroxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)propanamide is sourced from PubChem (CID 1491305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).