N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide

C25H33N3O — CID 111723771

IUPACN-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C25H33N3O/c1-2-26-24(28-16-13-22(19-28)21-9-5-3-6-10-21)27-20-25(14-17-29-18-15-25)23-11-7-4-8-12-23/h3-12,22H,2,13-20H2,1H3,(H,26,27)
InChIKeyUOWREDATMDOHSO-UHFFFAOYSA-N
MW391.56 g/mol
LogP4.19
Rot. Bonds5

About N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide

N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111723771) has the molecular formula C25H33N3O and a molecular weight of 391.56 g/mol. Its IUPAC name is N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111723771
Molecular FormulaC25H33N3O
Molecular Weight391.56 g/mol
Exact Mass391.26
IUPAC NameN-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2ccccc2)CCOCC1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C25H33N3O/c1-2-26-24(28-16-13-22(19-28)21-9-5-3-6-10-21)27-20-25(14-17-29-18-15-25)23-11-7-4-8-12-23/h3-12,22H,2,13-20H2,1H3,(H,26,27)
InChIKeyUOWREDATMDOHSO-UHFFFAOYSA-N
XLogP4.19
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 111212175
(3R)-N-ethyl-3-hydroxy-N'-[(1-phenylcyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111550201
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111742132
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N'-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-N-ethyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111743279
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111145788
N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737913
(3R)-N-ethyl-3-hydroxy-N'-[[4-(2-methylphenyl)oxan-4-yl]methyl]pyrrolidine-1-carboximidamide
CID 111551070
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
N-ethyl-N'-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111145787
N-ethyl-N'-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-4-methylpiperidine-1-carboximidamide;hydroiodide
CID 111209789
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboximidamide
CID 111746992

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide (CID 111723771) is N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC1(c2ccccc2)CCOCC1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is UOWREDATMDOHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O/c1-2-26-24(28-16-13-22(19-28)21-9-5-3-6-10-21)27-20-25(14-17-29-18-15-25)23-11-7-4-8-12-23/h3-12,22H,2,13-20H2,1H3,(H,26,27).
What are the key properties of N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 391.56 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111723771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).