N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide

C21H35N3O — CID 111738133

IUPACN-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCOCCc1ccccc1)N1CCC(C)(C)C1
InChIInChI=1S/C21H35N3O/c1-4-22-20(24-15-13-21(2,3)18-24)23-14-8-9-16-25-17-12-19-10-6-5-7-11-19/h5-7,10-11H,4,8-9,12-18H2,1-3H3,(H,22,23)
InChIKeyCWJIUFWMAUPHRM-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.72
Rot. Bonds9

About N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide

N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide (PubChem CID 111738133) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide
PubChem CID111738133
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC NameN-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCCOCCc1ccccc1)N1CCC(C)(C)C1
InChIInChI=1S/C21H35N3O/c1-4-22-20(24-15-13-21(2,3)18-24)23-14-8-9-16-25-17-12-19-10-6-5-7-11-19/h5-7,10-11H,4,8-9,12-18H2,1-3H3,(H,22,23)
InChIKeyCWJIUFWMAUPHRM-UHFFFAOYSA-N
XLogP3.72
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-acetyl-N-ethyl-N'-[4-(2-phenylethoxy)butyl]piperazine-1-carboximidamide
CID 110963723
N-ethyl-4-methyl-N'-[4-(2-phenylethoxy)butyl]piperidine-1-carboximidamide;hydroiodide
CID 111211666
ethyl 1-[N-ethyl-N'-[4-(2-phenylethoxy)butyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157853
N-ethyl-3,3-dimethyl-N'-[4-(pyridin-2-ylamino)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111738921
N'-[2-(2,6-difluorophenyl)ethyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111740428
N-ethyl-4-(oxolane-2-carbonyl)-N'-[3-(2-phenylethoxy)propyl]piperazine-1-carboximidamide;hydroiodide
CID 111302340
N-ethyl-4-methyl-N'-(4-phenylmethoxybutyl)piperidine-1-carboximidamide;hydroiodide
CID 111210298
N-[4-[2-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111740421
N-ethyl-N'-(2-methoxyethyl)-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111739561
N'-[7-(dimethylamino)heptyl]-N-ethyl-3,3-dimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740191
methyl 7-[[(3,3-dimethylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]heptanoate;hydroiodide
CID 111738108
N-ethyl-N'-[(3-hydroxyphenyl)methyl]-3,3-dimethylpyrrolidine-1-carboximidamide
CID 111996239

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide (CID 111738133) is N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CCCCOCCc1ccccc1)N1CCC(C)(C)C1.
What is the InChIKey of N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide?
The InChIKey is CWJIUFWMAUPHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-4-22-20(24-15-13-21(2,3)18-24)23-14-8-9-16-25-17-12-19-10-6-5-7-11-19/h5-7,10-11H,4,8-9,12-18H2,1-3H3,(H,22,23).
What are the key properties of N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide?
N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide has a molecular weight of 345.53 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-N'-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111738133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).