1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

C21H32N6 — CID 111924063

IUPAC1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cn1cccn1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H32N6/c1-4-22-21(23-14-18(3)15-27-12-5-11-24-27)25-19-10-13-26(16-19)20-8-6-17(2)7-9-20/h5-9,11-12,18-19H,4,10,13-16H2,1-3H3,(H2,22,23,25)
InChIKeyCEZMSXHGXHVJME-UHFFFAOYSA-N
MW368.53 g/mol
LogP2.66
Rot. Bonds7

About 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (PubChem CID 111924063) has the molecular formula C21H32N6 and a molecular weight of 368.53 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
PubChem CID111924063
Molecular FormulaC21H32N6
Molecular Weight368.53 g/mol
Exact Mass368.27
IUPAC Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)Cn1cccn1)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C21H32N6/c1-4-22-21(23-14-18(3)15-27-12-5-11-24-27)25-19-10-13-26(16-19)20-8-6-17(2)7-9-20/h5-9,11-12,18-19H,4,10,13-16H2,1-3H3,(H2,22,23,25)
InChIKeyCEZMSXHGXHVJME-UHFFFAOYSA-N
XLogP2.66
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.53
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915425
2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
ethyl 4-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327959
2-methyl-1-(2-methyl-3-pyrazol-1-ylpropyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909754
1-[1-(4-bromophenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111917830
1-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111995303
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111923754
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111996957
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111924177
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111923787
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111924060

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine (CID 111924063) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is CCN/C(=N\CC(C)Cn1cccn1)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
The InChIKey is CEZMSXHGXHVJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6/c1-4-22-21(23-14-18(3)15-27-12-5-11-24-27)25-19-10-13-26(16-19)20-8-6-17(2)7-9-20/h5-9,11-12,18-19H,4,10,13-16H2,1-3H3,(H2,22,23,25).
What are the key properties of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine?
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine has a molecular weight of 368.53 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111924063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).