2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C18H28IN5 — CID 111774055

IUPAC2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccnc1C)NCc1ccc(C)cc1.I
InChIInChI=1S/C18H27N5.HI/c1-15-6-8-17(9-7-15)14-22-18(19-3)21-10-4-5-12-23-13-11-20-16(23)2;/h6-9,11,13H,4-5,10,12,14H2,1-3H3,(H2,19,21,22);1H
InChIKeyAXGVDAFIQLOZOW-UHFFFAOYSA-N
MW441.36 g/mol
LogP3.26
Rot. Bonds7

About 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111774055) has the molecular formula C18H28IN5 and a molecular weight of 441.36 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111774055
Molecular FormulaC18H28IN5
Molecular Weight441.36 g/mol
Exact Mass441.14
IUPAC Name2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCCn1ccnc1C)NCc1ccc(C)cc1.I
InChIInChI=1S/C18H27N5.HI/c1-15-6-8-17(9-7-15)14-22-18(19-3)21-10-4-5-12-23-13-11-20-16(23)2;/h6-9,11,13H,4-5,10,12,14H2,1-3H3,(H2,19,21,22);1H
InChIKeyAXGVDAFIQLOZOW-UHFFFAOYSA-N
XLogP3.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.36
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(3-chlorophenyl)methyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine;hydroiodide
CID 111772853
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(7-methyloctyl)guanidine;hydroiodide
CID 111773389
1-(2-methoxyethyl)-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111770568
1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111464850
2-methyl-1-[(4-methylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111244602
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-piperidin-1-ylethyl)guanidine
CID 111776950
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[4-(2-methylimidazol-1-yl)butyl]guanidine
CID 111773412
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111772275
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276402
1-[4-(1,3-dioxoisoindol-2-yl)butyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111829404
1-hexyl-2-methyl-3-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111160866
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111774841

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111774055) is 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCCCn1ccnc1C)NCc1ccc(C)cc1.I.
What is the InChIKey of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AXGVDAFIQLOZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.HI/c1-15-6-8-17(9-7-15)14-22-18(19-3)21-10-4-5-12-23-13-11-20-16(23)2;/h6-9,11,13H,4-5,10,12,14H2,1-3H3,(H2,19,21,22);1H.
What are the key properties of 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 441.36 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methylimidazol-1-yl)butyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111774055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).