1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

C20H34N4O — CID 111171875

IUPAC1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCC1CCCN1CCOC)NC(C)CCc1ccccc1
InChIInChI=1S/C20H34N4O/c1-17(11-12-18-8-5-4-6-9-18)23-20(21-2)22-16-19-10-7-13-24(19)14-15-25-3/h4-6,8-9,17,19H,7,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyHGQFEDFVCFGHRE-UHFFFAOYSA-N
MW346.52 g/mol
LogP2.28
Rot. Bonds9

About 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine

1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (PubChem CID 111171875) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
PubChem CID111171875
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine
SMILESC/N=C(\NCC1CCCN1CCOC)NC(C)CCc1ccccc1
InChIInChI=1S/C20H34N4O/c1-17(11-12-18-8-5-4-6-9-18)23-20(21-2)22-16-19-10-7-13-24(19)14-15-25-3/h4-6,8-9,17,19H,7,10-16H2,1-3H3,(H2,21,22,23)
InChIKeyHGQFEDFVCFGHRE-UHFFFAOYSA-N
XLogP2.28
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 52.28
H-Bond Donors ≤ 52
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

1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134605
1-[3-[benzyl(methyl)amino]butyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111719230
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359186
1-(3-hydroxy-2-phenylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 109408737
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326449
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006110
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111402864
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178748
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244755
1-[(1-benzylpiperidin-2-yl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111127376
1-[2-(2-fluorophenoxy)propyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111685027
1-[2-(3,5-dimethylphenyl)ethyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111648640

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine (CID 111171875) is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is C/N=C(\NCC1CCCN1CCOC)NC(C)CCc1ccccc1.
What is the InChIKey of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
The InChIKey is HGQFEDFVCFGHRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-17(11-12-18-8-5-4-6-9-18)23-20(21-2)22-16-19-10-7-13-24(19)14-15-25-3/h4-6,8-9,17,19H,7,10-16H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine?
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine has a molecular weight of 346.52 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine is sourced from PubChem (CID 111171875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).