1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C16H25F3IN3 — CID 111160009

IUPAC1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C16H24F3N3.HI/c1-4-5-12-22(3)15(20-2)21-11-10-13-6-8-14(9-7-13)16(17,18)19;/h6-9H,4-5,10-12H2,1-3H3,(H,20,21);1H
InChIKeyCZHPCRWNCMUOAL-UHFFFAOYSA-N
MW443.30 g/mol
LogP4.17
Rot. Bonds6

About 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111160009) has the molecular formula C16H25F3IN3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111160009
Molecular FormulaC16H25F3IN3
Molecular Weight443.30 g/mol
Exact Mass443.10
IUPAC Name1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCCCN(C)/C(=N\C)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C16H24F3N3.HI/c1-4-5-12-22(3)15(20-2)21-11-10-13-6-8-14(9-7-13)16(17,18)19;/h6-9H,4-5,10-12H2,1-3H3,(H,20,21);1H
InChIKeyCZHPCRWNCMUOAL-UHFFFAOYSA-N
XLogP4.17
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1,2-dimethylguanidine;hydroiodide
CID 111158988
1-butyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,2-dimethylguanidine
CID 111160290
2-[4-[2-[(N-butyl-N,N'-dimethylcarbamimidoyl)amino]ethyl]phenoxy]-N-cyclopropylacetamide;hydroiodide
CID 111159372
1-butyl-3-[2-(2-chlorophenyl)ethyl]-1,2-dimethylguanidine
CID 111160008
3-[2-[4-(dimethylamino)phenyl]ethyl]-1,2-dimethyl-1-pent-4-enylguanidine;hydroiodide
CID 109498453
1,2-dimethyl-3-(2-methylsulfonylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299910
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
1,1,2-trimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420272
2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylacetamide
CID 111299861
3-[2-[benzyl(methyl)amino]ethyl]-1-butyl-1,2-dimethylguanidine
CID 111158859
1,2-dimethyl-3-(2-pyrazol-1-ylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111299774
ethyl 4-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]butanoate
CID 111299575

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111160009) is 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCCCN(C)/C(=N\C)NCCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is CZHPCRWNCMUOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3.HI/c1-4-5-12-22(3)15(20-2)21-11-10-13-6-8-14(9-7-13)16(17,18)19;/h6-9H,4-5,10-12H2,1-3H3,(H,20,21);1H.
What are the key properties of 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 443.30 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111160009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).