2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide

C27H27BrN2O4 — CID 2350563

IUPAC2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide
SMILESCOc1cc(/C=C(/C(=O)N[C@@H](C)c2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C27H27BrN2O4/c1-17(20-10-6-4-7-11-20)29-26(32)22(14-19-15-23(28)25(31)24(16-19)34-3)27(33)30-18(2)21-12-8-5-9-13-21/h4-18,31H,1-3H3,(H,29,32)(H,30,33)/b22-14-/t17-,18+/m0/s1
InChIKeyGQQZSQWACJKXNA-YBAMZQCISA-N
MW523.43 g/mol
LogP5.30
Rot. Bonds8

About 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide

2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide (PubChem CID 2350563) has the molecular formula C27H27BrN2O4 and a molecular weight of 523.43 g/mol. Its IUPAC name is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide.

Molecular Properties

Compound Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide
PubChem CID2350563
Molecular FormulaC27H27BrN2O4
Molecular Weight523.43 g/mol
Exact Mass522.12
IUPAC Name2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide
SMILESCOc1cc(/C=C(/C(=O)N[C@@H](C)c2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1O
InChIInChI=1S/C27H27BrN2O4/c1-17(20-10-6-4-7-11-20)29-26(32)22(14-19-15-23(28)25(31)24(16-19)34-3)27(33)30-18(2)21-12-8-5-9-13-21/h4-18,31H,1-3H3,(H,29,32)(H,30,33)/b22-14-/t17-,18+/m0/s1
InChIKeyGQQZSQWACJKXNA-YBAMZQCISA-N
XLogP5.30
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.43
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 99881486
N'-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 8900503
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 19201958
2-[[4-(difluoromethoxy)phenyl]methylidene]-N,N'-bis(1-phenylethyl)propanediamide
CID 5001676
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825
(Z)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126242609
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
(Z)-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)-N-(1-phenylethyl)prop-2-enamide
CID 60620378
N'-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-N-(1-phenylethyl)oxamide
CID 135699327
(Z)-3-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126226695
N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-N-[(1S)-1-phenylethyl]oxamide
CID 135813876
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N,N'-bis(oxolan-2-ylmethyl)propanediamide
CID 3273740

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide?
The IUPAC name of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide (CID 2350563) is 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide.
What is the SMILES notation for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide?
The canonical SMILES for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide is COc1cc(/C=C(/C(=O)N[C@@H](C)c2ccccc2)C(=O)N[C@H](C)c2ccccc2)cc(Br)c1O.
What is the InChIKey of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide?
The InChIKey is GQQZSQWACJKXNA-YBAMZQCISA-N. The full InChI is InChI=1S/C27H27BrN2O4/c1-17(20-10-6-4-7-11-20)29-26(32)22(14-19-15-23(28)25(31)24(16-19)34-3)27(33)30-18(2)21-12-8-5-9-13-21/h4-18,31H,1-3H3,(H,29,32)(H,30,33)/b22-14-/t17-,18+/m0/s1.
What are the key properties of 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide?
2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide has a molecular weight of 523.43 g/mol, XLogP of 5.30, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]-N-[(1S)-1-phenylethyl]-N'-[(1R)-1-phenylethyl]propanediamide is sourced from PubChem (CID 2350563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).