1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

C23H35IN4O2 — CID 110949529

IUPAC1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCCN(C)CCOC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C23H34N4O2.HI/c1-19(21-10-6-5-7-11-21)26-23(24-2)25-18-20-9-8-12-22(17-20)29-16-14-27(3)13-15-28-4;/h5-12,17,19H,13-16,18H2,1-4H3,(H2,24,25,26);1H
InChIKeyZEHHUKIFPSBCDP-UHFFFAOYSA-N
MW526.46 g/mol
LogP3.69
Rot. Bonds11

About 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide

1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (PubChem CID 110949529) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
PubChem CID110949529
Molecular FormulaC23H35IN4O2
Molecular Weight526.46 g/mol
Exact Mass526.18
IUPAC Name1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(OCCN(C)CCOC)c1)NC(C)c1ccccc1.I
InChIInChI=1S/C23H34N4O2.HI/c1-19(21-10-6-5-7-11-21)26-23(24-2)25-18-20-9-8-12-22(17-20)29-16-14-27(3)13-15-28-4;/h5-12,17,19H,13-16,18H2,1-4H3,(H2,24,25,26);1H
InChIKeyZEHHUKIFPSBCDP-UHFFFAOYSA-N
XLogP3.69
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 53.69
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-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251052
1-[[3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110948013
1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110949845
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111524395
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111676441
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110973110
1-benzyl-2-methyl-3-[(1S)-1-phenylethyl]guanidine
CID 95761097
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403692
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111351508
1-(1-methoxypropan-2-yl)-2-methyl-3-[(3-phenylmethoxyphenyl)methyl]guanidine
CID 111237241
3-[[3-(2-methoxyethoxy)phenyl]methyl]-1,2-dimethyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273332
1-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methyl-3-(3-methylbutyl)guanidine;hydroiodide
CID 110976938

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide (CID 110949529) is 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is C/N=C(/NCc1cccc(OCCN(C)CCOC)c1)NC(C)c1ccccc1.I.
What is the InChIKey of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
The InChIKey is ZEHHUKIFPSBCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-19(21-10-6-5-7-11-21)26-23(24-2)25-18-20-9-8-12-22(17-20)29-16-14-27(3)13-15-28-4;/h5-12,17,19H,13-16,18H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide?
1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 3.69, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[2-methoxyethyl(methyl)amino]ethoxy]phenyl]methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 110949529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).