1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C20H32F3N5 — CID 111924051

IUPAC1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C20H32F3N5/c1-4-24-19(25-11-5-12-27(3)15-20(21,22)23)26-17-10-13-28(14-17)18-8-6-16(2)7-9-18/h6-9,17H,4-5,10-15H2,1-3H3,(H2,24,25,26)
InChIKeyNGQOBMKOPZXUKC-UHFFFAOYSA-N
MW399.51 g/mol
LogP3.01
Rot. Bonds8

About 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111924051) has the molecular formula C20H32F3N5 and a molecular weight of 399.51 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111924051
Molecular FormulaC20H32F3N5
Molecular Weight399.51 g/mol
Exact Mass399.26
IUPAC Name1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCN(c2ccc(C)cc2)C1
InChIInChI=1S/C20H32F3N5/c1-4-24-19(25-11-5-12-27(3)15-20(21,22)23)26-17-10-13-28(14-17)18-8-6-16(2)7-9-18/h6-9,17H,4-5,10-15H2,1-3H3,(H2,24,25,26)
InChIKeyNGQOBMKOPZXUKC-UHFFFAOYSA-N
XLogP3.01
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylmethyl)-1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923625
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-methylsulfonylethyl)guanidine
CID 111923909
1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 110986811
2-methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111911041
1-ethyl-2-[3-[ethylsulfonyl(methyl)amino]propyl]-3-(1-phenylpyrrolidin-3-yl)guanidine
CID 111909819
N-[2-[[ethylamino-[[1-(4-methylphenyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclopropanecarboxamide
CID 111924177
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111924188
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-(1H-pyrazol-5-ylmethyl)guanidine;hydroiodide
CID 111924060
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111924048
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111924204
1-cyclopropyl-2-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923559
1-ethyl-2-[(1-hydroxycyclopentyl)methyl]-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111995405

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111924051) is 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is CCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCN(c2ccc(C)cc2)C1.
What is the InChIKey of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is NGQOBMKOPZXUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5/c1-4-24-19(25-11-5-12-27(3)15-20(21,22)23)26-17-10-13-28(14-17)18-8-6-16(2)7-9-18/h6-9,17H,4-5,10-15H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 399.51 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111924051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).