1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

C21H32N6O — CID 111851842

IUPAC1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1Cn1cccn1)NCC1CCCN1CCOC
InChIInChI=1S/C21H32N6O/c1-22-21(24-16-20-9-5-11-26(20)13-14-28-2)23-15-18-7-3-4-8-19(18)17-27-12-6-10-25-27/h3-4,6-8,10,12,20H,5,9,11,13-17H2,1-2H3,(H2,22,23,24)
InChIKeyFDBVQCSIRCFDED-UHFFFAOYSA-N
MW384.53 g/mol
LogP1.71
Rot. Bonds9

About 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine

1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (PubChem CID 111851842) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
PubChem CID111851842
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1Cn1cccn1)NCC1CCCN1CCOC
InChIInChI=1S/C21H32N6O/c1-22-21(24-16-20-9-5-11-26(20)13-14-28-2)23-15-18-7-3-4-8-19(18)17-27-12-6-10-25-27/h3-4,6-8,10,12,20H,5,9,11,13-17H2,1-2H3,(H2,22,23,24)
InChIKeyFDBVQCSIRCFDED-UHFFFAOYSA-N
XLogP1.71
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-methylphenyl)methyl]guanidine
CID 111359186
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111906510
1-[(2,4-dimethylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111938789
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111244755
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111006110
1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111564024
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134605
2-methyl-1-(oxolan-2-ylmethyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111138980
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-3-yl]methyl]guanidine
CID 111851406
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine
CID 111535726
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524811
1-[(3,4-dimethoxyphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111202073

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine (CID 111851842) is 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1Cn1cccn1)NCC1CCCN1CCOC.
What is the InChIKey of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
The InChIKey is FDBVQCSIRCFDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-22-21(24-16-20-9-5-11-26(20)13-14-28-2)23-15-18-7-3-4-8-19(18)17-27-12-6-10-25-27/h3-4,6-8,10,12,20H,5,9,11,13-17H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine?
1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine has a molecular weight of 384.53 g/mol, XLogP of 1.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111851842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).