1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C22H37IN6 — CID 110997804

IUPAC1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C22H36N6.HI/c1-5-27(6-2)13-8-9-19(3)26-22(23-4)25-16-20-10-7-11-21(15-20)17-28-14-12-24-18-28;/h7,10-12,14-15,18-19H,5-6,8-9,13,16-17H2,1-4H3,(H2,23,25,26);1H
InChIKeyAZWUDVHJBRSNME-UHFFFAOYSA-N
MW512.48 g/mol
LogP3.72
Rot. Bonds11

About 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110997804) has the molecular formula C22H37IN6 and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110997804
Molecular FormulaC22H37IN6
Molecular Weight512.48 g/mol
Exact Mass512.21
IUPAC Name1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESCCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(Cn2ccnc2)c1.I
InChIInChI=1S/C22H36N6.HI/c1-5-27(6-2)13-8-9-19(3)26-22(23-4)25-16-20-10-7-11-21(15-20)17-28-14-12-24-18-28;/h7,10-12,14-15,18-19H,5-6,8-9,13,16-17H2,1-4H3,(H2,23,25,26);1H
InChIKeyAZWUDVHJBRSNME-UHFFFAOYSA-N
XLogP3.72
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.48
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 110997805
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111172490
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine
CID 110947942
1-[5-(diethylamino)pentan-2-yl]-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110999062
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylpropan-2-yl)oxymethyl]phenyl]methyl]guanidine;hydroiodide
CID 110999396
N-[3-[[[N-[5-(diethylamino)pentan-2-yl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111000222
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-[(2-methylmorpholin-4-yl)methyl]phenyl]methyl]guanidine
CID 110997973
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111971855
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 110999901
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110998216
1-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235126
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111400480

Frequently Asked Questions

What is the IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 110997804) is 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is CCN(CC)CCCC(C)N/C(=N\C)NCc1cccc(Cn2ccnc2)c1.I.
What is the InChIKey of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is AZWUDVHJBRSNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6.HI/c1-5-27(6-2)13-8-9-19(3)26-22(23-4)25-16-20-10-7-11-21(15-20)17-28-14-12-24-18-28;/h7,10-12,14-15,18-19H,5-6,8-9,13,16-17H2,1-4H3,(H2,23,25,26);1H.
What are the key properties of 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 3.72, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(diethylamino)pentan-2-yl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110997804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).