1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

C22H30IN5 — CID 111659069

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C22H29N5.HI/c1-16-8-6-9-18(14-16)17(2)15-25-22(23-3)24-13-7-12-21-26-19-10-4-5-11-20(19)27-21;/h4-6,8-11,14,17H,7,12-13,15H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyBBYLGODFUZOOSX-UHFFFAOYSA-N
MW491.42 g/mol
LogP4.39
Rot. Bonds7

About 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide

1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (PubChem CID 111659069) has the molecular formula C22H30IN5 and a molecular weight of 491.42 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
PubChem CID111659069
Molecular FormulaC22H30IN5
Molecular Weight491.42 g/mol
Exact Mass491.15
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCc1nc2ccccc2[nH]1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C22H29N5.HI/c1-16-8-6-9-18(14-16)17(2)15-25-22(23-3)24-13-7-12-21-26-19-10-4-5-11-20(19)27-21;/h4-6,8-11,14,17H,7,12-13,15H2,1-3H3,(H,26,27)(H2,23,24,25);1H
InChIKeyBBYLGODFUZOOSX-UHFFFAOYSA-N
XLogP4.39
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.42
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenyl)propyl]guanidine
CID 111621760
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111342565
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-propan-2-ylguanidine
CID 111123901
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-methoxyphenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111678961
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(4-fluorophenoxy)propyl]-2-methylguanidine;hydroiodide
CID 111677727
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134105
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277120
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111395626
2-methyl-1-[2-(3-methylphenyl)propyl]-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111659648
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111943417
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111660168
2-methyl-1-[2-(3-methylphenyl)propyl]-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111659239

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide (CID 111659069) is 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is C/N=C(/NCCCc1nc2ccccc2[nH]1)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
The InChIKey is BBYLGODFUZOOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5.HI/c1-16-8-6-9-18(14-16)17(2)15-25-22(23-3)24-13-7-12-21-26-19-10-4-5-11-20(19)27-21;/h4-6,8-11,14,17H,7,12-13,15H2,1-3H3,(H,26,27)(H2,23,24,25);1H.
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide?
1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide has a molecular weight of 491.42 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111659069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).