N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid

C22H31N2O6P — CID 24834595

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid
SMILESCCN1CC(c2ccccc2)C/C1=N/CCc1ccc(OC)c(OC)c1.O=P(O)(O)O
InChIInChI=1S/C22H28N2O2.H3O4P/c1-4-24-16-19(18-8-6-5-7-9-18)15-22(24)23-13-12-17-10-11-20(25-2)21(14-17)26-3;1-5(2,3)4/h5-11,14,19H,4,12-13,15-16H2,1-3H3;(H3,1,2,3,4)/b23-22-;
InChIKeyJYVISGAUAIFEIX-YJACDMIVSA-N
MW450.47 g/mol
LogP3.23
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid (PubChem CID 24834595) has the molecular formula C22H31N2O6P and a molecular weight of 450.47 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid
PubChem CID24834595
Molecular FormulaC22H31N2O6P
Molecular Weight450.47 g/mol
Exact Mass450.19
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid
SMILESCCN1CC(c2ccccc2)C/C1=N/CCc1ccc(OC)c(OC)c1.O=P(O)(O)O
InChIInChI=1S/C22H28N2O2.H3O4P/c1-4-24-16-19(18-8-6-5-7-9-18)15-22(24)23-13-12-17-10-11-20(25-2)21(14-17)26-3;1-5(2,3)4/h5-11,14,19H,4,12-13,15-16H2,1-3H3;(H3,1,2,3,4)/b23-22-;
InChIKeyJYVISGAUAIFEIX-YJACDMIVSA-N
XLogP3.23
TPSA111.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.47
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-propylcarbonimidoyl]-5-phenylcyclohexane-1,3-dione
CID 7370063
(3R,6S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[2-(3,4-dimethoxyphenyl)ethylimino]-3-methyl-6-phenylpiperidin-3-ol
CID 92524691
(5S)-3-[2-(3,4-dimethoxyphenyl)ethylimino]-5-(3-methoxyphenyl)cyclohexan-1-one
CID 7120495
3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135527854
(2Z)-3-[2-(3,4-diethoxyphenyl)ethylimino]-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 137262386
N-[2-(3,4-dimethoxyphenyl)ethyl]propan-2-imine
CID 10857049
2-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-phenylcyclopropyl)guanidine
CID 111046099
2-[N-[2-(3,4-dimethoxyphenyl)ethyl]-C-(naphthalen-1-ylmethyl)carbonimidoyl]-3-hydroxy-5-phenylcyclohex-2-en-1-one
CID 135526338
(2S,3S)-1-[(3,4-dimethoxyphenyl)methyl]-3-phenylazetidine-2-carboxylic acid
CID 167796195
tris(2-methoxy-4-propylphenol);phosphoric acid
CID 71328492
3-[(3Z)-3-[2-[2-(3,4-dimethoxyphenyl)ethylimino]-6-oxocyclohexylidene]-3-hydroxypropyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627380
(4S)-1-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-methoxyphenyl)pyrrolidin-2-one
CID 7343338

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid (CID 24834595) is N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid is CCN1CC(c2ccccc2)C/C1=N/CCc1ccc(OC)c(OC)c1.O=P(O)(O)O.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid?
The InChIKey is JYVISGAUAIFEIX-YJACDMIVSA-N. The full InChI is InChI=1S/C22H28N2O2.H3O4P/c1-4-24-16-19(18-8-6-5-7-9-18)15-22(24)23-13-12-17-10-11-20(25-2)21(14-17)26-3;1-5(2,3)4/h5-11,14,19H,4,12-13,15-16H2,1-3H3;(H3,1,2,3,4)/b23-22-;.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid?
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid has a molecular weight of 450.47 g/mol, XLogP of 3.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-4-phenylpyrrolidin-2-imine;phosphoric acid is sourced from PubChem (CID 24834595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).