[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium

C41H34N2O2P+ — CID 4594682

IUPAC[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium
SMILESO=C(NCc1ccccc1)C(NC(=O)c1ccccc1)=C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H33N2O2P/c44-40(34-23-11-3-12-24-34)43-38(41(45)42-31-32-19-7-1-8-20-32)39(33-21-9-2-10-22-33)46(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30H,31H2,(H-,42,43,44,45)/p+1
InChIKeyXPBJIJITFBSDGQ-UHFFFAOYSA-O
MW617.71 g/mol
LogP7.10
Rot. Bonds10

About [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium

[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium (PubChem CID 4594682) has the molecular formula C41H34N2O2P+ and a molecular weight of 617.71 g/mol. Its IUPAC name is [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium.

Molecular Properties

Compound Name[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium
PubChem CID4594682
Molecular FormulaC41H34N2O2P+
Molecular Weight617.71 g/mol
Exact Mass617.24
IUPAC Name[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium
SMILESO=C(NCc1ccccc1)C(NC(=O)c1ccccc1)=C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C41H33N2O2P/c44-40(34-23-11-3-12-24-34)43-38(41(45)42-31-32-19-7-1-8-20-32)39(33-21-9-2-10-22-33)46(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30H,31H2,(H-,42,43,44,45)/p+1
InChIKeyXPBJIJITFBSDGQ-UHFFFAOYSA-O
XLogP7.10
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 57.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(Z)-2-benzamido-3-oxo-1,4-diphenylbut-1-enyl]-triphenylphosphanium iodide
CID 158474172
N-[1-(benzylamino)-3-methyl-1-oxobut-2-en-2-yl]benzamide
CID 739165
[(E)-2-benzamido-3-oxo-1-phenyl-3-(1,3-thiazol-2-ylamino)prop-1-enyl]-triphenylphosphanium
CID 6056327
[(Z)-2-benzamido-3-(benzylamino)-3-oxoprop-1-enyl]-triphenylphosphanium perchlorate
CID 134081617
N-(benzylcarbamothioyl)benzamide
CID 700976
(2-benzamido-1-benzylsulfanyl-3-methoxy-3-oxoprop-1-enyl)-triphenylphosphanium
CID 75095618
N-[(E)-3-(benzylamino)-1-(2-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5440572
[(E)-3-anilino-2-benzamido-3-oxo-1-sulfanylprop-1-enyl]-triphenylphosphanium
CID 98404366
N-[(E)-3-(benzylamino)-1-(4-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5438976
N-benzyl-4-[4-(benzylcarbamoyl)benzoyl]benzamide
CID 20598592
(2Z)-N-benzyl-2-hydroxyimino-2-phenylacetamide
CID 6401232
N-benzyl-N'-[(2S)-2-hydroxypropyl]oxamide
CID 6593599

Frequently Asked Questions

What is the IUPAC name of [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium?
The IUPAC name of [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium (CID 4594682) is [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium.
What is the SMILES notation for [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium?
The canonical SMILES for [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium is O=C(NCc1ccccc1)C(NC(=O)c1ccccc1)=C(c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium?
The InChIKey is XPBJIJITFBSDGQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H33N2O2P/c44-40(34-23-11-3-12-24-34)43-38(41(45)42-31-32-19-7-1-8-20-32)39(33-21-9-2-10-22-33)46(35-25-13-4-14-26-35,36-27-15-5-16-28-36)37-29-17-6-18-30-37/h1-30H,31H2,(H-,42,43,44,45)/p+1.
What are the key properties of [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium?
[2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium has a molecular weight of 617.71 g/mol, XLogP of 7.10, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzamido-3-(benzylamino)-3-oxo-1-phenylprop-1-enyl]-triphenylphosphanium is sourced from PubChem (CID 4594682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).