3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

C21H30IN3O2 — CID 111282612

IUPAC3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N/C)N(C)Cc2ccccc2OC)cc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-5-26-16-18-12-10-17(11-13-18)14-23-21(22-2)24(3)15-19-8-6-7-9-20(19)25-4;/h6-13H,5,14-16H2,1-4H3,(H,22,23);1H
InChIKeyMSHKYRZKEVBMHC-UHFFFAOYSA-N
MW483.39 g/mol
LogP4.06
Rot. Bonds8

About 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide

3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111282612) has the molecular formula C21H30IN3O2 and a molecular weight of 483.39 g/mol. Its IUPAC name is 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
PubChem CID111282612
Molecular FormulaC21H30IN3O2
Molecular Weight483.39 g/mol
Exact Mass483.14
IUPAC Name3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
SMILESCCOCc1ccc(CN/C(=N/C)N(C)Cc2ccccc2OC)cc1.I
InChIInChI=1S/C21H29N3O2.HI/c1-5-26-16-18-12-10-17(11-13-18)14-23-21(22-2)24(3)15-19-8-6-7-9-20(19)25-4;/h6-13H,5,14-16H2,1-4H3,(H,22,23);1H
InChIKeyMSHKYRZKEVBMHC-UHFFFAOYSA-N
XLogP4.06
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.39
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111282613
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111281474
1-[(2,4-dimethoxyphenyl)methyl]-3-[[2-(ethoxymethyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111297032
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111281475
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111281303
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-pentylguanidine;hydroiodide
CID 111281404
N-[2-methoxy-5-[[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]acetamide
CID 111281157
N-benzyl-3-[[N-[(2-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]propanamide
CID 111281123
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111282110
1-[(2,4-dimethoxyphenyl)methyl]-3-[[4-(methoxymethyl)phenyl]methyl]-1,2-dimethylguanidine
CID 111296037
3-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111282324
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111281239

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The IUPAC name of 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide (CID 111282612) is 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide.
What is the SMILES notation for 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The canonical SMILES for 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is CCOCc1ccc(CN/C(=N/C)N(C)Cc2ccccc2OC)cc1.I.
What is the InChIKey of 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
The InChIKey is MSHKYRZKEVBMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.HI/c1-5-26-16-18-12-10-17(11-13-18)14-23-21(22-2)24(3)15-19-8-6-7-9-20(19)25-4;/h6-13H,5,14-16H2,1-4H3,(H,22,23);1H.
What are the key properties of 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide?
3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 483.39 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(ethoxymethyl)phenyl]methyl]-1-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111282612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).