(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide

C24H24BrN3O2 — CID 124834052

IUPAC(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide
SMILESCc1cccc(N[C@@H](C)C(=O)NN=Cc2ccccc2OCc2cccc(Br)c2)c1
InChIInChI=1S/C24H24BrN3O2/c1-17-7-5-11-22(13-17)27-18(2)24(29)28-26-15-20-9-3-4-12-23(20)30-16-19-8-6-10-21(25)14-19/h3-15,18,27H,16H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyURDIVACAIISANU-SFHVURJKSA-N
MW466.38 g/mol
LogP5.29
Rot. Bonds8

About (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide

(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide (PubChem CID 124834052) has the molecular formula C24H24BrN3O2 and a molecular weight of 466.38 g/mol. Its IUPAC name is (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide
PubChem CID124834052
Molecular FormulaC24H24BrN3O2
Molecular Weight466.38 g/mol
Exact Mass465.11
IUPAC Name(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide
SMILESCc1cccc(N[C@@H](C)C(=O)NN=Cc2ccccc2OCc2cccc(Br)c2)c1
InChIInChI=1S/C24H24BrN3O2/c1-17-7-5-11-22(13-17)27-18(2)24(29)28-26-15-20-9-3-4-12-23(20)30-16-19-8-6-10-21(25)14-19/h3-15,18,27H,16H2,1-2H3,(H,28,29)/t18-/m0/s1
InChIKeyURDIVACAIISANU-SFHVURJKSA-N
XLogP5.29
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.38
LogP ≤ 55.29
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

(2S)-N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methylanilino)propanamide
CID 6874274
(2R)-N-[(E)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methylanilino)propanamide
CID 51661266
(2R)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxyanilino)propanamide
CID 124834516
N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxyanilino)propanamide
CID 12005344
N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-chloro-2-methylanilino)propanamide
CID 5226918
2-(4-bromophenoxy)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]propanamide
CID 3684614
(2S)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136851962
N-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 135607119
N-[(Z)-[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 6262708
(2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide
CID 6874182
(2R)-N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 136720623
N-[(E)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-2-(3-methylanilino)propanamide
CID 75539036

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide?
The IUPAC name of (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide (CID 124834052) is (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide.
What is the SMILES notation for (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide?
The canonical SMILES for (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide is Cc1cccc(N[C@@H](C)C(=O)NN=Cc2ccccc2OCc2cccc(Br)c2)c1.
What is the InChIKey of (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide?
The InChIKey is URDIVACAIISANU-SFHVURJKSA-N. The full InChI is InChI=1S/C24H24BrN3O2/c1-17-7-5-11-22(13-17)27-18(2)24(29)28-26-15-20-9-3-4-12-23(20)30-16-19-8-6-10-21(25)14-19/h3-15,18,27H,16H2,1-2H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide?
(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide has a molecular weight of 466.38 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide is sourced from PubChem (CID 124834052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).