[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium

C22H27NO3P+ — CID 135064623

IUPAC[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
SMILESO=C(NC1CCCCC1)C(CCc1ccccc1)O[P+](=O)c1ccccc1
InChIInChI=1S/C22H26NO3P/c24-22(23-19-12-6-2-7-13-19)21(17-16-18-10-4-1-5-11-18)26-27(25)20-14-8-3-9-15-20/h1,3-5,8-11,14-15,19,21H,2,6-7,12-13,16-17H2/p+1
InChIKeyNSOCSBPWOYUQCX-UHFFFAOYSA-O
MW384.44 g/mol
LogP4.52
Rot. Bonds8

About [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium

[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium (PubChem CID 135064623) has the molecular formula C22H27NO3P+ and a molecular weight of 384.44 g/mol. Its IUPAC name is [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium.

Molecular Properties

Compound Name[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
PubChem CID135064623
Molecular FormulaC22H27NO3P+
Molecular Weight384.44 g/mol
Exact Mass384.17
IUPAC Name[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium
SMILESO=C(NC1CCCCC1)C(CCc1ccccc1)O[P+](=O)c1ccccc1
InChIInChI=1S/C22H26NO3P/c24-22(23-19-12-6-2-7-13-19)21(17-16-18-10-4-1-5-11-18)26-27(25)20-14-8-3-9-15-20/h1,3-5,8-11,14-15,19,21H,2,6-7,12-13,16-17H2/p+1
InChIKeyNSOCSBPWOYUQCX-UHFFFAOYSA-O
XLogP4.52
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium with MolForge

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Launch Full Analysis

Related Compounds

(3-Phenyl-propyl)-phosphonic acid (S)-1-((1S,2S,4R)-4-butylcarbamoyl-1-cyclohexylmethyl-2-hydroxy-pentylcarbamoyl)-pentyl ester ethyl ester
CID 9895340
[(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 9985674
[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10030516
[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopentan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10031152
(3-Phenyl-propyl)-phosphonic acid (R)-1-((1S,2S,4R)-4-butylcarbamoyl-1-cyclohexylmethyl-2-hydroxy-pentylcarbamoyl)-pentyl ester ethyl ester
CID 10077648
[(2R)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxopropan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10099128
[(2S)-1-[[(2S,3S,5R)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 10393697
[(2S)-1-[[(2R,3R,5S)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(2-phenylethyl)phosphinic acid
CID 44363833
[(2S)-1-[[(2R,3R,5S)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(4-phenylbutyl)phosphinic acid
CID 44364010
[(2S)-1-[[(2R,3R,5S)-6-(butylamino)-1-cyclohexyl-3-hydroxy-5-methyl-6-oxohexan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 44364011
[(2S)-1-[[(2S,3R)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]amino]-1-oxohexan-2-yl]oxy-(3-phenylpropyl)phosphinic acid
CID 44364025
3-[2-(Hydroxy-phenethyl-phosphinoyloxy)-3-phenyl-propionylamino]-propionic acid
CID 14855943

Frequently Asked Questions

What is the IUPAC name of [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium?
The IUPAC name of [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium (CID 135064623) is [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium.
What is the SMILES notation for [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium?
The canonical SMILES for [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium is O=C(NC1CCCCC1)C(CCc1ccccc1)O[P+](=O)c1ccccc1.
What is the InChIKey of [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium?
The InChIKey is NSOCSBPWOYUQCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H26NO3P/c24-22(23-19-12-6-2-7-13-19)21(17-16-18-10-4-1-5-11-18)26-27(25)20-14-8-3-9-15-20/h1,3-5,8-11,14-15,19,21H,2,6-7,12-13,16-17H2/p+1.
What are the key properties of [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium?
[1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium has a molecular weight of 384.44 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyclohexylamino)-1-oxo-4-phenylbutan-2-yl]oxy-oxo-phenylphosphanium is sourced from PubChem (CID 135064623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).