1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

C16H24IN5 — CID 75532376

IUPAC1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C16H23N5.HI/c1-3-13(2)20-16(17)19-10-14-4-6-15(7-5-14)11-21-9-8-18-12-21;/h4-9,12-13H,3,10-11H2,1-2H3,(H3,17,19,20);1H
InChIKeyYWMRYSPPQPCXCX-UHFFFAOYSA-N
MW413.31 g/mol
LogP2.75
Rot. Bonds6

About 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide

1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 75532376) has the molecular formula C16H24IN5 and a molecular weight of 413.31 g/mol. Its IUPAC name is 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID75532376
Molecular FormulaC16H24IN5
Molecular Weight413.31 g/mol
Exact Mass413.11
IUPAC Name1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCC(C)N/C(N)=N/Cc1ccc(Cn2ccnc2)cc1.I
InChIInChI=1S/C16H23N5.HI/c1-3-13(2)20-16(17)19-10-14-4-6-15(7-5-14)11-21-9-8-18-12-21;/h4-9,12-13H,3,10-11H2,1-2H3,(H3,17,19,20);1H
InChIKeyYWMRYSPPQPCXCX-UHFFFAOYSA-N
XLogP2.75
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 52.75
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

2-[[4-[[[amino-(butan-2-ylamino)methylidene]amino]methyl]phenyl]methyl]-1-butan-2-ylguanidine;hydroiodide
CID 110062304
1-butyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111064058
2-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-1-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111051513
1,3-diethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110916069
1-hexyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064081
N-[(2R)-butan-2-yl]-4-(imidazol-1-ylmethyl)benzamide
CID 93490070
1-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methylpropyl)guanidine;hydroiodide
CID 111178085
1-(3-ethylphenyl)-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111064098
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111064066
2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-1-(3-methylphenyl)guanidine
CID 111064053
1-butan-2-yl-2-[[4-(ethoxymethyl)phenyl]methyl]guanidine
CID 110919823
1-butan-2-yl-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine;hydroiodide
CID 110920996

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 75532376) is 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCC(C)N/C(N)=N/Cc1ccc(Cn2ccnc2)cc1.I.
What is the InChIKey of 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YWMRYSPPQPCXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5.HI/c1-3-13(2)20-16(17)19-10-14-4-6-15(7-5-14)11-21-9-8-18-12-21;/h4-9,12-13H,3,10-11H2,1-2H3,(H3,17,19,20);1H.
What are the key properties of 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 413.31 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 75532376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).