2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine

C14H27F3N4 — CID 109473149

IUPAC2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(C(C)C)N1CCCC1
InChIInChI=1S/C14H27F3N4/c1-11(2)12(21-8-4-5-9-21)10-20-13(18-3)19-7-6-14(15,16)17/h11-12H,4-10H2,1-3H3,(H2,18,19,20)
InChIKeyAHDDGWVFJNBRPV-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.22
Rot. Bonds6

About 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109473149) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109473149
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NCC(C(C)C)N1CCCC1
InChIInChI=1S/C14H27F3N4/c1-11(2)12(21-8-4-5-9-21)10-20-13(18-3)19-7-6-14(15,16)17/h11-12H,4-10H2,1-3H3,(H2,18,19,20)
InChIKeyAHDDGWVFJNBRPV-UHFFFAOYSA-N
XLogP2.22
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472562
1,2-dimethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 110927044
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474564
1-[2-(azepan-1-yl)-3-methylbutyl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111937136
1-(cyclopropylmethyl)-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111868554
2-methyl-1-(2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778955
3-[[N-[2-(azepan-1-yl)-3-methylbutyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 111937427
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474054
1-[2-(2-chloro-6-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474314
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111393155
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111393154
2-methyl-1-(3-methylbutan-2-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111983658

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine (CID 109473149) is 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NCC(C(C)C)N1CCCC1.
What is the InChIKey of 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is AHDDGWVFJNBRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-11(2)12(21-8-4-5-9-21)10-20-13(18-3)19-7-6-14(15,16)17/h11-12H,4-10H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109473149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).