2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine

C13H26F3N5 — CID 109474063

IUPAC2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN1CCCN(C)CC1)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N5/c1-17-12(18-5-4-13(14,15)16)19-6-9-21-8-3-7-20(2)10-11-21/h3-11H2,1-2H3,(H2,17,18,19)
InChIKeyDXIVREGHCUFJIE-UHFFFAOYSA-N
MW309.38 g/mol
LogP0.74
Rot. Bonds5

About 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109474063) has the molecular formula C13H26F3N5 and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109474063
Molecular FormulaC13H26F3N5
Molecular Weight309.38 g/mol
Exact Mass309.21
IUPAC Name2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN1CCCN(C)CC1)NCCC(F)(F)F
InChIInChI=1S/C13H26F3N5/c1-17-12(18-5-4-13(14,15)16)19-6-9-21-8-3-7-20(2)10-11-21/h3-11H2,1-2H3,(H2,17,18,19)
InChIKeyDXIVREGHCUFJIE-UHFFFAOYSA-N
XLogP0.74
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(2-piperidin-1-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778955
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473413
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473412
1-(3-methoxypropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 110976413
2-methyl-1-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474054
1-(3-cyclohexylpropyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111947361
1-(2-ethylbutyl)-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111890828
1-[2-(4-benzylpiperazin-1-yl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474461
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111628987
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111247074
1-butyl-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111152014
1-[4-(4-ethylpiperazin-1-yl)butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472902

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109474063) is 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCN1CCCN(C)CC1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is DXIVREGHCUFJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N5/c1-17-12(18-5-4-13(14,15)16)19-6-9-21-8-3-7-20(2)10-11-21/h3-11H2,1-2H3,(H2,17,18,19).
What are the key properties of 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 309.38 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109474063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).