2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C18H27F3N4O — CID 111847619

IUPAC2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H27F3N4O/c1-22-17(23-10-4-5-11-25-12-6-7-13-25)24-14-15-8-2-3-9-16(15)26-18(19,20)21/h2-3,8-9H,4-7,10-14H2,1H3,(H2,22,23,24)
InChIKeyJNBWFVMAQGXTFE-UHFFFAOYSA-N
MW372.44 g/mol
LogP3.13
Rot. Bonds8

About 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111847619) has the molecular formula C18H27F3N4O and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111847619
Molecular FormulaC18H27F3N4O
Molecular Weight372.44 g/mol
Exact Mass372.21
IUPAC Name2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESC/N=C(\NCCCCN1CCCC1)NCc1ccccc1OC(F)(F)F
InChIInChI=1S/C18H27F3N4O/c1-22-17(23-10-4-5-11-25-12-6-7-13-25)24-14-15-8-2-3-9-16(15)26-18(19,20)21/h2-3,8-9H,4-7,10-14H2,1H3,(H2,22,23,24)
InChIKeyJNBWFVMAQGXTFE-UHFFFAOYSA-N
XLogP3.13
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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

1-[(2-methoxyphenyl)methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine
CID 111215911
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847903
1-(3-methoxypropyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 110976423
methyl 5-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]pentanoate;hydroiodide
CID 111848234
2-methyl-1-[(2-prop-2-enoxyphenyl)methyl]-3-(3-pyrrolidin-1-ylpropyl)guanidine
CID 111555967
1-[(2-ethoxyphenyl)methyl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111881099
1-(4-ethoxybutyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848436
1-[(2-methoxyphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111217273
2-methyl-1-(3-methylsulfonylpropyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847479
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
CID 111215906
methyl 3-[[N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111847884
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[4-(4-methylpiperidin-1-yl)butyl]guanidine
CID 111865298

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111847619) is 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is C/N=C(\NCCCCN1CCCC1)NCc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is JNBWFVMAQGXTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O/c1-22-17(23-10-4-5-11-25-12-6-7-13-25)24-14-15-8-2-3-9-16(15)26-18(19,20)21/h2-3,8-9H,4-7,10-14H2,1H3,(H2,22,23,24).
What are the key properties of 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 372.44 g/mol, XLogP of 3.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-pyrrolidin-1-ylbutyl)-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111847619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).