N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide

C26H25BrN2O4 — CID 162660905

IUPACN-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/C(C(=O)N[C@H](CO)Cc2ccccc2)=C(\Br)c2ccccc2)c1
InChIInChI=1S/C26H25BrN2O4/c1-33-22-14-8-13-20(16-22)25(31)29-24(23(27)19-11-6-3-7-12-19)26(32)28-21(17-30)15-18-9-4-2-5-10-18/h2-14,16,21,30H,15,17H2,1H3,(H,28,32)(H,29,31)/b24-23-/t21-/m0/s1
InChIKeyOIEMJVJOGIICDU-HGJUWQSKSA-N
MW509.40 g/mol
LogP3.91
Rot. Bonds9

About N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide

N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide (PubChem CID 162660905) has the molecular formula C26H25BrN2O4 and a molecular weight of 509.40 g/mol. Its IUPAC name is N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide
PubChem CID162660905
Molecular FormulaC26H25BrN2O4
Molecular Weight509.40 g/mol
Exact Mass508.10
IUPAC NameN-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)N/C(C(=O)N[C@H](CO)Cc2ccccc2)=C(\Br)c2ccccc2)c1
InChIInChI=1S/C26H25BrN2O4/c1-33-22-14-8-13-20(16-22)25(31)29-24(23(27)19-11-6-3-7-12-19)26(32)28-21(17-30)15-18-9-4-2-5-10-18/h2-14,16,21,30H,15,17H2,1H3,(H,28,32)(H,29,31)/b24-23-/t21-/m0/s1
InChIKeyOIEMJVJOGIICDU-HGJUWQSKSA-N
XLogP3.91
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.40
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-2-chlorobenzamide
CID 162666905
N-(1-chloro-3-phenylpropan-2-yl)-3-methoxybenzamide
CID 74554915
(2S)-2-[(3-methoxybenzoyl)amino]propanoic acid
CID 42254442
3-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260610
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-iodobenzamide
CID 107861091
3-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 39086919
3-methoxy-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 40718391
1-N,3-N,5-N-tris[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzene-1,3,5-tricarboxamide
CID 102400382
3-methoxy-N-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]benzamide
CID 110347364
3-methoxy-N-[(2S)-1-[2-(4-methoxyanilino)ethylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 58700151
2-[1-(3-methoxyphenyl)ethylamino]-3-phenylpropan-1-ol
CID 63260760
N-[(2S)-2-(3-methoxyphenyl)-3-phenylpropyl]benzamide
CID 11110747

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide?
The IUPAC name of N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide (CID 162660905) is N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide.
What is the SMILES notation for N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide?
The canonical SMILES for N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide is COc1cccc(C(=O)N/C(C(=O)N[C@H](CO)Cc2ccccc2)=C(\Br)c2ccccc2)c1.
What is the InChIKey of N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide?
The InChIKey is OIEMJVJOGIICDU-HGJUWQSKSA-N. The full InChI is InChI=1S/C26H25BrN2O4/c1-33-22-14-8-13-20(16-22)25(31)29-24(23(27)19-11-6-3-7-12-19)26(32)28-21(17-30)15-18-9-4-2-5-10-18/h2-14,16,21,30H,15,17H2,1H3,(H,28,32)(H,29,31)/b24-23-/t21-/m0/s1.
What are the key properties of N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide?
N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide has a molecular weight of 509.40 g/mol, XLogP of 3.91, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-bromo-3-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]-3-methoxybenzamide is sourced from PubChem (CID 162660905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).