2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

C23H35IN4O2 — CID 111053130

IUPAC2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN(CC)CCOc1ccc(C/N=C(\N)NCCc2ccccc2)cc1OC.I
InChIInChI=1S/C23H34N4O2.HI/c1-4-27(5-2)15-16-29-21-12-11-20(17-22(21)28-3)18-26-23(24)25-14-13-19-9-7-6-8-10-19;/h6-12,17H,4-5,13-16,18H2,1-3H3,(H3,24,25,26);1H
InChIKeyNDONGJXTAKHQAV-UHFFFAOYSA-N
MW526.46 g/mol
LogP3.68
Rot. Bonds12

About 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111053130) has the molecular formula C23H35IN4O2 and a molecular weight of 526.46 g/mol. Its IUPAC name is 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111053130
Molecular FormulaC23H35IN4O2
Molecular Weight526.46 g/mol
Exact Mass526.18
IUPAC Name2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide
SMILESCCN(CC)CCOc1ccc(C/N=C(\N)NCCc2ccccc2)cc1OC.I
InChIInChI=1S/C23H34N4O2.HI/c1-4-27(5-2)15-16-29-21-12-11-20(17-22(21)28-3)18-26-23(24)25-14-13-19-9-7-6-8-10-19;/h6-12,17H,4-5,13-16,18H2,1-3H3,(H3,24,25,26);1H
InChIKeyNDONGJXTAKHQAV-UHFFFAOYSA-N
XLogP3.68
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.46
LogP ≤ 53.68
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

2-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-(2-phenylethyl)guanidine
CID 111052997
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-propan-2-ylguanidine;hydroiodide
CID 111053144
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111053140
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-propylguanidine;hydroiodide
CID 111032693
1-[2-(4-chlorophenyl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111024794
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111134612
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-propoxyphenyl)methyl]guanidine
CID 111072841
2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111032714
2-[4-(diethylamino)butyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]guanidine
CID 111059979
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-phenylphenoxy)ethyl]guanidine;hydroiodide
CID 111084988
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[(dimethylamino)methyl]phenyl]methyl]guanidine
CID 111064448

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111053130) is 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is CCN(CC)CCOc1ccc(C/N=C(\N)NCCc2ccccc2)cc1OC.I.
What is the InChIKey of 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is NDONGJXTAKHQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O2.HI/c1-4-27(5-2)15-16-29-21-12-11-20(17-22(21)28-3)18-26-23(24)25-14-13-19-9-7-6-8-10-19;/h6-12,17H,4-5,13-16,18H2,1-3H3,(H3,24,25,26);1H.
What are the key properties of 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide?
2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 526.46 g/mol, XLogP of 3.68, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(diethylamino)ethoxy]-3-methoxyphenyl]methyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111053130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).