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

C23H32IN5O — CID 111352753

IUPAC1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C23H31N5O.HI/c1-4-24-23(26-16-19-9-7-10-20(15-19)17-29-3)25-13-8-14-28-18(2)27-21-11-5-6-12-22(21)28;/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyGVNSXBSIXGCVKR-UHFFFAOYSA-N
MW521.45 g/mol
LogP4.25
Rot. Bonds9

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

1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111352753) has the molecular formula C23H32IN5O and a molecular weight of 521.45 g/mol. Its IUPAC name is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
PubChem CID111352753
Molecular FormulaC23H32IN5O
Molecular Weight521.45 g/mol
Exact Mass521.17
IUPAC Name1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(COC)c1)NCCCn1c(C)nc2ccccc21.I
InChIInChI=1S/C23H31N5O.HI/c1-4-24-23(26-16-19-9-7-10-20(15-19)17-29-3)25-13-8-14-28-18(2)27-21-11-5-6-12-22(21)28;/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H2,24,25,26);1H
InChIKeyGVNSXBSIXGCVKR-UHFFFAOYSA-N
XLogP4.25
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.45
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111785602
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111351861
2-[[3-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111775525
N-[3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]phenyl]acetamide
CID 111352126
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111232268
N-tert-butyl-3-[[[ethylamino-[3-(2-methylbenzimidazol-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111353315
2-benzyl-1-ethyl-3-[2-(2-methylbenzimidazol-1-yl)ethyl]guanidine
CID 110953632
1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]guanidine
CID 111353174
1-(3-methoxypropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111841999
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199259
2-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-1-ethyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111775538
1-ethyl-2-(3-hydroxy-2-methylpropyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide
CID 111352165

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide (CID 111352753) is 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(COC)c1)NCCCn1c(C)nc2ccccc21.I.
What is the InChIKey of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
The InChIKey is GVNSXBSIXGCVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O.HI/c1-4-24-23(26-16-19-9-7-10-20(15-19)17-29-3)25-13-8-14-28-18(2)27-21-11-5-6-12-22(21)28;/h5-7,9-12,15H,4,8,13-14,16-17H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide?
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 521.45 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111352753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).