1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

C18H38N4O2 — CID 111711409

IUPAC1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCC1CCCN1CCOC
InChIInChI=1S/C18H38N4O2/c1-7-19-17(21-14-16(24-6)18(2,3)4)20-13-15-9-8-10-22(15)11-12-23-5/h15-16H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyASYABEZZKTXYPA-UHFFFAOYSA-N
MW342.53 g/mol
LogP1.71
Rot. Bonds9

About 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine

1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (PubChem CID 111711409) has the molecular formula C18H38N4O2 and a molecular weight of 342.53 g/mol. Its IUPAC name is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
PubChem CID111711409
Molecular FormulaC18H38N4O2
Molecular Weight342.53 g/mol
Exact Mass342.30
IUPAC Name1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(OC)C(C)(C)C)NCC1CCCN1CCOC
InChIInChI=1S/C18H38N4O2/c1-7-19-17(21-14-16(24-6)18(2,3)4)20-13-15-9-8-10-22(15)11-12-23-5/h15-16H,7-14H2,1-6H3,(H2,19,20,21)
InChIKeyASYABEZZKTXYPA-UHFFFAOYSA-N
XLogP1.71
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.53
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111930917
N-tert-butyl-2-[[ethylamino-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111384004
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine
CID 111322926
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935458
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111716763
2-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111702569
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine
CID 111673616
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-(2-methyl-3-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111673615
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 109431515
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
1-ethyl-3-(2-methoxyethyl)-2-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 110941788
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (CID 111711409) is 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is CCN/C(=N\CC(OC)C(C)(C)C)NCC1CCCN1CCOC.
What is the InChIKey of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The InChIKey is ASYABEZZKTXYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O2/c1-7-19-17(21-14-16(24-6)18(2,3)4)20-13-15-9-8-10-22(15)11-12-23-5/h15-16H,7-14H2,1-6H3,(H2,19,20,21).
What are the key properties of 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine has a molecular weight of 342.53 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 111711409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).