3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

C26H35IN6O — CID 111669693

IUPAC3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C26H34N6O.HI/c1-5-27-26(29-13-12-21-8-7-11-24(17-21)25(33)31(3)4)30-18-22-9-6-10-23(16-22)19-32-15-14-28-20(32)2;/h6-11,14-17H,5,12-13,18-19H2,1-4H3,(H2,27,29,30);1H
InChIKeyFMUCCUIKKICYRK-UHFFFAOYSA-N
MW574.51 g/mol
LogP3.86
Rot. Bonds9

About 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide

3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (PubChem CID 111669693) has the molecular formula C26H35IN6O and a molecular weight of 574.51 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
PubChem CID111669693
Molecular FormulaC26H35IN6O
Molecular Weight574.51 g/mol
Exact Mass574.19
IUPAC Name3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCc1cccc(C(=O)N(C)C)c1.I
InChIInChI=1S/C26H34N6O.HI/c1-5-27-26(29-13-12-21-8-7-11-24(17-21)25(33)31(3)4)30-18-22-9-6-10-23(16-22)19-32-15-14-28-20(32)2;/h6-11,14-17H,5,12-13,18-19H2,1-4H3,(H2,27,29,30);1H
InChIKeyFMUCCUIKKICYRK-UHFFFAOYSA-N
XLogP3.86
TPSA74.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.51
LogP ≤ 53.86
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

3-[2-[[N-ethyl-N'-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669978
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111380086
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111196854
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111193186
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111339766
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669535
3-[2-[[N'-[[4-(dimethylamino)phenyl]methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669203
3-[2-[[N-ethyl-N'-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111670113
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416070
1-ethyl-2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111277236
3-[2-[[N-ethyl-N'-[[3-(propylcarbamoyl)phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111668018
3-[2-[[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669536

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide (CID 111669693) is 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is CCN/C(=N\Cc1cccc(Cn2ccnc2C)c1)NCCc1cccc(C(=O)N(C)C)c1.I.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
The InChIKey is FMUCCUIKKICYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.HI/c1-5-27-26(29-13-12-21-8-7-11-24(17-21)25(33)31(3)4)30-18-22-9-6-10-23(16-22)19-32-15-14-28-20(32)2;/h6-11,14-17H,5,12-13,18-19H2,1-4H3,(H2,27,29,30);1H.
What are the key properties of 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide?
3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide has a molecular weight of 574.51 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide is sourced from PubChem (CID 111669693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).