1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide

C23H29IN4O2 — CID 111214666

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc2cccnc12)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C23H28N4O2.HI/c1-4-24-23(26-14-12-17-10-11-20(28-2)21(15-17)29-3)27-16-19-8-5-7-18-9-6-13-25-22(18)19;/h5-11,13,15H,4,12,14,16H2,1-3H3,(H2,24,26,27);1H
InChIKeyRIRRBUKBUWQDQA-UHFFFAOYSA-N
MW520.42 g/mol
LogP4.17
Rot. Bonds8

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111214666) has the molecular formula C23H29IN4O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID111214666
Molecular FormulaC23H29IN4O2
Molecular Weight520.42 g/mol
Exact Mass520.13
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc2cccnc12)NCCc1ccc(OC)c(OC)c1.I
InChIInChI=1S/C23H28N4O2.HI/c1-4-24-23(26-14-12-17-10-11-20(28-2)21(15-17)29-3)27-16-19-8-5-7-18-9-6-13-25-22(18)19;/h5-11,13,15H,4,12,14,16H2,1-3H3,(H2,24,26,27);1H
InChIKeyRIRRBUKBUWQDQA-UHFFFAOYSA-N
XLogP4.17
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.42
LogP ≤ 54.17
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-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-quinolin-8-ylethyl)guanidine
CID 111213985
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111380236
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213336
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111245564
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588726
2-benzyl-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 110953561
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111339350
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111213941
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588756
1-(2-ethoxyethyl)-3-ethyl-2-(quinolin-8-ylmethyl)guanidine
CID 111896417
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3-ethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111213714

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111214666) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccc2cccnc12)NCCc1ccc(OC)c(OC)c1.I.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is RIRRBUKBUWQDQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.HI/c1-4-24-23(26-14-12-17-10-11-20(28-2)21(15-17)29-3)27-16-19-8-5-7-18-9-6-13-25-22(18)19;/h5-11,13,15H,4,12,14,16H2,1-3H3,(H2,24,26,27);1H.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111214666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).