N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

C21H32ClN3O2 — CID 111737913

IUPACN'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)N1CCC(COC)C1
InChIInChI=1S/C21H32ClN3O2/c1-3-23-20(25-10-7-17(14-25)15-26-2)24-16-21(8-11-27-12-9-21)18-5-4-6-19(22)13-18/h4-6,13,17H,3,7-12,14-16H2,1-2H3,(H,23,24)
InChIKeyVWWOPKLHIZFBMC-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.32
Rot. Bonds6

About N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide

N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111737913) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111737913
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC NameN'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)N1CCC(COC)C1
InChIInChI=1S/C21H32ClN3O2/c1-3-23-20(25-10-7-17(14-25)15-26-2)24-16-21(8-11-27-12-9-21)18-5-4-6-19(22)13-18/h4-6,13,17H,3,7-12,14-16H2,1-2H3,(H,23,24)
InChIKeyVWWOPKLHIZFBMC-UHFFFAOYSA-N
XLogP3.32
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'-[[1-(4-chlorophenyl)cyclopropyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737822
N'-[[1-(3-bromophenyl)cyclobutyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737792
ethyl 1-[N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156310
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881
N'-[[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111735201
N-ethyl-N'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737817
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboximidamide
CID 111746992
N-ethyl-3-phenyl-N'-[(4-phenyloxan-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111723771
N'-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747881
N-ethyl-4-methyl-N'-[(4-phenyloxan-4-yl)methyl]piperidine-1-carboximidamide
CID 111212175
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110973566
2-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine
CID 111404247

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide (CID 111737913) is N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC1(c2cccc(Cl)c2)CCOCC1)N1CCC(COC)C1.
What is the InChIKey of N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is VWWOPKLHIZFBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-3-23-20(25-10-7-17(14-25)15-26-2)24-16-21(8-11-27-12-9-21)18-5-4-6-19(22)13-18/h4-6,13,17H,3,7-12,14-16H2,1-2H3,(H,23,24).
What are the key properties of N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 393.96 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111737913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).