(2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide

C24H24BrN3O3 — CID 6874182

IUPAC(2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H24BrN3O3/c1-17(27-21-11-13-22(30-2)14-12-21)24(29)28-26-15-19-5-3-4-6-23(19)31-16-18-7-9-20(25)10-8-18/h3-15,17,27H,16H2,1-2H3,(H,28,29)/b26-15+/t17-/m0/s1
InChIKeyWALADQCSKJDDDG-AEIQVQRHSA-N
MW482.38 g/mol
LogP4.99
Rot. Bonds9

About (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide

(2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide (PubChem CID 6874182) has the molecular formula C24H24BrN3O3 and a molecular weight of 482.38 g/mol. Its IUPAC name is (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide
PubChem CID6874182
Molecular FormulaC24H24BrN3O3
Molecular Weight482.38 g/mol
Exact Mass481.10
IUPAC Name(2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide
SMILESCOc1ccc(N[C@@H](C)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C24H24BrN3O3/c1-17(27-21-11-13-22(30-2)14-12-21)24(29)28-26-15-19-5-3-4-6-23(19)31-16-18-7-9-20(25)10-8-18/h3-15,17,27H,16H2,1-2H3,(H,28,29)/b26-15+/t17-/m0/s1
InChIKeyWALADQCSKJDDDG-AEIQVQRHSA-N
XLogP4.99
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.38
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(Z)-(2-hydroxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 135782070
N-[(Z)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396352
(2R)-2-(4-bromoanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]propanamide
CID 136705937
2-(4-bromoanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]butanamide
CID 5168046
2-(2-methoxyanilino)-N-[(2-phenylmethoxyphenyl)methylideneamino]propanamide
CID 71960236
N-(4-methoxyphenyl)-N'-[(2-phenylmethoxyphenyl)methylideneamino]-2-propan-2-ylpropanediamide
CID 4987126
N-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-2-(4-methoxyanilino)propanamide
CID 5055270
N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxyanilino)propanamide
CID 12005344
(2S)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(3-methylanilino)propanamide
CID 124834052
(2R)-N-[[2-[(3-bromophenyl)methoxy]phenyl]methylideneamino]-2-(2-methoxyanilino)propanamide
CID 124834516
N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-methoxybenzamide
CID 96886048
2-(4-bromoanilino)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]propanamide
CID 135782013

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide?
The IUPAC name of (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide (CID 6874182) is (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide.
What is the SMILES notation for (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide?
The canonical SMILES for (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide is COc1ccc(N[C@@H](C)C(=O)N/N=C/c2ccccc2OCc2ccc(Br)cc2)cc1.
What is the InChIKey of (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide?
The InChIKey is WALADQCSKJDDDG-AEIQVQRHSA-N. The full InChI is InChI=1S/C24H24BrN3O3/c1-17(27-21-11-13-22(30-2)14-12-21)24(29)28-26-15-19-5-3-4-6-23(19)31-16-18-7-9-20(25)10-8-18/h3-15,17,27H,16H2,1-2H3,(H,28,29)/b26-15+/t17-/m0/s1.
What are the key properties of (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide?
(2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide has a molecular weight of 482.38 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(E)-[2-[(4-bromophenyl)methoxy]phenyl]methylideneamino]-2-(4-methoxyanilino)propanamide is sourced from PubChem (CID 6874182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).