N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

C23H39N5O — CID 111727271

IUPACN'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C23H39N5O/c1-5-19-7-9-20(10-8-19)22(26(3)4)17-25-23(24-6-2)28-12-11-21(18-28)27-13-15-29-16-14-27/h7-10,21-22H,5-6,11-18H2,1-4H3,(H,24,25)
InChIKeySQHMDDOODGPPDF-UHFFFAOYSA-N
MW401.60 g/mol
LogP2.22
Rot. Bonds7

About N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide

N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (PubChem CID 111727271) has the molecular formula C23H39N5O and a molecular weight of 401.60 g/mol. Its IUPAC name is N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
PubChem CID111727271
Molecular FormulaC23H39N5O
Molecular Weight401.60 g/mol
Exact Mass401.32
IUPAC NameN'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCC(N2CCOCC2)C1
InChIInChI=1S/C23H39N5O/c1-5-19-7-9-20(10-8-19)22(26(3)4)17-25-23(24-6-2)28-12-11-21(18-28)27-13-15-29-16-14-27/h7-10,21-22H,5-6,11-18H2,1-4H3,(H,24,25)
InChIKeySQHMDDOODGPPDF-UHFFFAOYSA-N
XLogP2.22
TPSA43.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.60
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111991571
N-ethyl-N'-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111991568
N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728707
methyl 1-[N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111254807
4-acetyl-N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethylpiperazine-1-carboximidamide
CID 110963417
N-ethyl-N'-[[4-(methoxymethyl)phenyl]methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111726547
N-ethyl-N'-[(4-fluorophenyl)methyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111728046
N-ethyl-N'-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728037
N'-[[3-[(dimethylamino)methyl]phenyl]methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111727280
N'-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111726492
N-ethyl-3-morpholin-4-yl-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111728358
N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728049

Frequently Asked Questions

What is the IUPAC name of N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The IUPAC name of N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide (CID 111727271) is N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is CCN/C(=N\CC(c1ccc(CC)cc1)N(C)C)N1CCC(N2CCOCC2)C1.
What is the InChIKey of N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
The InChIKey is SQHMDDOODGPPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5O/c1-5-19-7-9-20(10-8-19)22(26(3)4)17-25-23(24-6-2)28-12-11-21(18-28)27-13-15-29-16-14-27/h7-10,21-22H,5-6,11-18H2,1-4H3,(H,24,25).
What are the key properties of N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide?
N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide has a molecular weight of 401.60 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111727271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).