1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

C21H29IN6O2S — CID 111351861

IUPAC1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C21H28N6O2S.HI/c1-3-23-21(25-15-17-8-6-9-18(14-17)30(22,28)29)24-12-7-13-27-16(2)26-19-10-4-5-11-20(19)27;/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H2,22,28,29)(H2,23,24,25);1H
InChIKeyZGZMMKBKXJNRSW-UHFFFAOYSA-N
MW556.47 g/mol
LogP2.76
Rot. Bonds8

About 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111351861) has the molecular formula C21H29IN6O2S and a molecular weight of 556.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
PubChem CID111351861
Molecular FormulaC21H29IN6O2S
Molecular Weight556.47 g/mol
Exact Mass556.11
IUPAC Name1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C21H28N6O2S.HI/c1-3-23-21(25-15-17-8-6-9-18(14-17)30(22,28)29)24-12-7-13-27-16(2)26-19-10-4-5-11-20(19)27;/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H2,22,28,29)(H2,23,24,25);1H
InChIKeyZGZMMKBKXJNRSW-UHFFFAOYSA-N
XLogP2.76
TPSA114.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.47
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352753
N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111352126
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111775525
1-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111351517
N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111353315
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111232268
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111785602
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111351918
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111278449
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111353174
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111353096

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide (CID 111351861) is 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(N)(=O)=O)c1)NCCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZGZMMKBKXJNRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S.HI/c1-3-23-21(25-15-17-8-6-9-18(14-17)30(22,28)29)24-12-7-13-27-16(2)26-19-10-4-5-11-20(19)27;/h4-6,8-11,14H,3,7,12-13,15H2,1-2H3,(H2,22,28,29)(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 556.47 g/mol, XLogP of 2.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111351861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).