N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine

C22H28NO3P — CID 11581796

IUPACN-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CN(Cc1ccccc1)C(/C=C/c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C22H28NO3P/c1-19(2)17-23(18-21-13-9-6-10-14-21)22(27(24,25-3)26-4)16-15-20-11-7-5-8-12-20/h5-16,22H,1,17-18H2,2-4H3/b16-15+
InChIKeyBVRRIAQPUOLMHI-FOCLMDBBSA-N
MW385.44 g/mol
LogP5.59
Rot. Bonds10

About N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine

N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine (PubChem CID 11581796) has the molecular formula C22H28NO3P and a molecular weight of 385.44 g/mol. Its IUPAC name is N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound NameN-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine
PubChem CID11581796
Molecular FormulaC22H28NO3P
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC NameN-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine
SMILESC=C(C)CN(Cc1ccccc1)C(/C=C/c1ccccc1)P(=O)(OC)OC
InChIInChI=1S/C22H28NO3P/c1-19(2)17-23(18-21-13-9-6-10-14-21)22(27(24,25-3)26-4)16-15-20-11-7-5-8-12-20/h5-16,22H,1,17-18H2,2-4H3/b16-15+
InChIKeyBVRRIAQPUOLMHI-FOCLMDBBSA-N
XLogP5.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.44
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-dimethoxyphosphoryl-3-phenyl-N-prop-2-enylprop-2-en-1-amine
CID 11616138
(E,2S)-N,N-dibenzyl-2-hydroxy-4-phenylbut-3-enamide
CID 138982111
(E,3S,4S)-4-(dibenzylamino)-6-methyl-1-phenylhept-1-en-3-ol
CID 102427916
(2R,3S)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-phenylbutan-2-ol
CID 11190239
[(E,1S)-1-[[(E,1S)-1-acetyloxy-3-phenylprop-2-enyl]-methoxyphosphoryl]-3-phenylprop-2-enyl] acetate
CID 15447341
[(E,1R)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl] methyl carbonate
CID 71682922
(3R)-3-(dibenzylamino)-1-dimethoxyphosphoryl-4-methylpentan-2-one
CID 118184134
N,N-dibenzyl-1,1-dimethoxy-4-(4-methylphenyl)but-3-en-2-amine
CID 175523570
ethyl (E,2R,3S)-2-benzyl-3-methyl-5-phenylpent-4-enoate
CID 134973992
methyl (Z)-2-benzyl-4-phenylbut-3-enoate
CID 102009191
(E)-1-bis(phenylmethoxy)phosphoryl-3-phenylprop-2-en-1-ol
CID 5470783
ethyl (E)-2-(dibenzylamino)-4-(4-methylphenyl)but-3-enoate
CID 135003986

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine?
The IUPAC name of N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine (CID 11581796) is N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine is C=C(C)CN(Cc1ccccc1)C(/C=C/c1ccccc1)P(=O)(OC)OC.
What is the InChIKey of N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine?
The InChIKey is BVRRIAQPUOLMHI-FOCLMDBBSA-N. The full InChI is InChI=1S/C22H28NO3P/c1-19(2)17-23(18-21-13-9-6-10-14-21)22(27(24,25-3)26-4)16-15-20-11-7-5-8-12-20/h5-16,22H,1,17-18H2,2-4H3/b16-15+.
What are the key properties of N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine?
N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine has a molecular weight of 385.44 g/mol, XLogP of 5.59, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(E)-1-dimethoxyphosphoryl-3-phenylprop-2-enyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 11581796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).