N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide

C21H35N3O2 — CID 111735737

IUPACN-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1OCCC(C)C)N1CCC(COC)C1
InChIInChI=1S/C21H35N3O2/c1-5-22-21(24-12-10-18(15-24)16-25-4)23-14-19-8-6-7-9-20(19)26-13-11-17(2)3/h6-9,17-18H,5,10-16H2,1-4H3,(H,22,23)
InChIKeyNEGGQSLOYHJNQD-UHFFFAOYSA-N
MW361.53 g/mol
LogP3.55
Rot. Bonds9

About N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide

N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111735737) has the molecular formula C21H35N3O2 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111735737
Molecular FormulaC21H35N3O2
Molecular Weight361.53 g/mol
Exact Mass361.27
IUPAC NameN-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccccc1OCCC(C)C)N1CCC(COC)C1
InChIInChI=1S/C21H35N3O2/c1-5-22-21(24-12-10-18(15-24)16-25-4)23-14-19-8-6-7-9-20(19)26-13-11-17(2)3/h6-9,17-18H,5,10-16H2,1-4H3,(H,22,23)
InChIKeyNEGGQSLOYHJNQD-UHFFFAOYSA-N
XLogP3.55
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 53.55
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'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747356
N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735176
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737297
N-ethyl-3-(methoxymethyl)-N'-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111737547
N-ethyl-3-(methoxymethyl)-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736052
1,3-diethyl-2-[[2-(3-methylbutoxy)phenyl]methyl]guanidine
CID 110927664
N-ethyl-3-(methoxymethyl)-N'-(2-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735704
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746112
N'-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737923
N-ethyl-3-(methoxymethyl)-N'-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735262
N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
N'-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 110955424

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide (CID 111735737) is N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccccc1OCCC(C)C)N1CCC(COC)C1.
What is the InChIKey of N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is NEGGQSLOYHJNQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2/c1-5-22-21(24-12-10-18(15-24)16-25-4)23-14-19-8-6-7-9-20(19)26-13-11-17(2)3/h6-9,17-18H,5,10-16H2,1-4H3,(H,22,23).
What are the key properties of N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 361.53 g/mol, XLogP of 3.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111735737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).