1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide

C15H28F2IN5 — CID 71869257

IUPAC1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(/NCCc1nccn1C(F)F)NCCC(C)C.I
InChIInChI=1S/C15H27F2N5.HI/c1-4-7-19-15(20-8-5-12(2)3)21-9-6-13-18-10-11-22(13)14(16)17;/h10-12,14H,4-9H2,1-3H3,(H2,19,20,21);1H
InChIKeyLYMIUOVEHOCRQH-UHFFFAOYSA-N
MW443.32 g/mol
LogP3.43
Rot. Bonds9

About 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide

1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide (PubChem CID 71869257) has the molecular formula C15H28F2IN5 and a molecular weight of 443.32 g/mol. Its IUPAC name is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide
PubChem CID71869257
Molecular FormulaC15H28F2IN5
Molecular Weight443.32 g/mol
Exact Mass443.14
IUPAC Name1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide
SMILESCCC/N=C(/NCCc1nccn1C(F)F)NCCC(C)C.I
InChIInChI=1S/C15H27F2N5.HI/c1-4-7-19-15(20-8-5-12(2)3)21-9-6-13-18-10-11-22(13)14(16)17;/h10-12,14H,4-9H2,1-3H3,(H2,19,20,21);1H
InChIKeyLYMIUOVEHOCRQH-UHFFFAOYSA-N
XLogP3.43
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.32
LogP ≤ 53.43
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine
CID 71869258
1-(difluoromethyl)-2-(3-methylbutyl)imidazole
CID 170928418
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401250
2-chloro-N-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-2-fluoroacetamide
CID 166428060
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-(3,3-diphenylpropyl)-3-ethylguanidine
CID 111233663
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methyl-3-nonylguanidine
CID 111386127
1-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-2-[2-(3-methylbutoxy)ethyl]guanidine
CID 111970582
1-[2-(4-chlorophenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111197037
1-amino-2-butyl-3-[2-(1-methylimidazol-2-yl)ethyl]guanidine
CID 116514693
1-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111532070
1-[2-(4-tert-butylphenyl)ethyl]-3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-methylguanidine;hydroiodide
CID 111892000
1-butan-2-yl-2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethylguanidine
CID 110944014

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide?
The IUPAC name of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide (CID 71869257) is 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide?
The canonical SMILES for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide is CCC/N=C(/NCCc1nccn1C(F)F)NCCC(C)C.I.
What is the InChIKey of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide?
The InChIKey is LYMIUOVEHOCRQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F2N5.HI/c1-4-7-19-15(20-8-5-12(2)3)21-9-6-13-18-10-11-22(13)14(16)17;/h10-12,14H,4-9H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide?
1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide has a molecular weight of 443.32 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(difluoromethyl)imidazol-2-yl]ethyl]-3-(3-methylbutyl)-2-propylguanidine;hydroiodide is sourced from PubChem (CID 71869257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).