1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C16H26F3IN4 — CID 109475000

IUPAC1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C16H25F3N4.HI/c1-12(2)14(23-13-7-5-4-6-8-13)11-22-15(20-3)21-10-9-16(17,18)19;/h4-8,12,14,23H,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyAVWRSNSWUGHQOS-UHFFFAOYSA-N
MW458.31 g/mol
LogP3.86
Rot. Bonds7

About 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109475000) has the molecular formula C16H26F3IN4 and a molecular weight of 458.31 g/mol. Its IUPAC name is 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109475000
Molecular FormulaC16H26F3IN4
Molecular Weight458.31 g/mol
Exact Mass458.12
IUPAC Name1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(Nc1ccccc1)C(C)C.I
InChIInChI=1S/C16H25F3N4.HI/c1-12(2)14(23-13-7-5-4-6-8-13)11-22-15(20-3)21-10-9-16(17,18)19;/h4-8,12,14,23H,9-11H2,1-3H3,(H2,20,21,22);1H
InChIKeyAVWRSNSWUGHQOS-UHFFFAOYSA-N
XLogP3.86
TPSA48.45 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(2-anilino-3-methylbutyl)-2-methyl-3-propylguanidine;hydroiodide
CID 111226682
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111343583
1-(2-anilino-3-methylbutyl)-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111353426
1-(2-anilino-3-methylbutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110971022
1-[2-[benzyl(methyl)amino]propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473675
1-(2-anilino-3-methylbutyl)-2-methyl-3-(2-methylcyclopropyl)guanidine
CID 111960991
1-(2-anilino-3-methylbutyl)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 109432186
1-[3-[benzyl(methyl)amino]butyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111990990
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989750
2-methyl-1-[3-(1-phenylethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778918
1-[2-(2,3-dihydroindol-1-yl)propyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471898
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 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109475000) is 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC(Nc1ccccc1)C(C)C.I.
What is the InChIKey of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is AVWRSNSWUGHQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4.HI/c1-12(2)14(23-13-7-5-4-6-8-13)11-22-15(20-3)21-10-9-16(17,18)19;/h4-8,12,14,23H,9-11H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 458.31 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-anilino-3-methylbutyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109475000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).