2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide

C20H28IN3O — CID 110954367

IUPAC2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCc1cccc(OC)c1.I
InChIInChI=1S/C20H27N3O.HI/c1-3-21-20(23-16-18-9-5-4-6-10-18)22-14-8-12-17-11-7-13-19(15-17)24-2;/h4-7,9-11,13,15H,3,8,12,14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCAWOSYCUZXILTA-UHFFFAOYSA-N
MW453.37 g/mol
LogP4.00
Rot. Bonds8

About 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide

2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide (PubChem CID 110954367) has the molecular formula C20H28IN3O and a molecular weight of 453.37 g/mol. Its IUPAC name is 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
PubChem CID110954367
Molecular FormulaC20H28IN3O
Molecular Weight453.37 g/mol
Exact Mass453.13
IUPAC Name2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1)NCCCc1cccc(OC)c1.I
InChIInChI=1S/C20H27N3O.HI/c1-3-21-20(23-16-18-9-5-4-6-10-18)22-14-8-12-17-11-7-13-19(15-17)24-2;/h4-7,9-11,13,15H,3,8,12,14,16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCAWOSYCUZXILTA-UHFFFAOYSA-N
XLogP4.00
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine
CID 111184168
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide
CID 111217562
1-ethyl-2-(furan-2-ylmethyl)-3-[3-(3-methoxyphenyl)propyl]guanidine
CID 110938582
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111877770
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-propylguanidine
CID 111225399
2-benzyl-1-ethyl-3-[2-(3-methoxyphenoxy)ethyl]guanidine
CID 110952614
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199259
1-(3-benzylsulfonylpropyl)-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111250382
1-ethyl-3-(5-methoxypentyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111251257
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[3-(4-methoxyphenyl)propyl]guanidine
CID 111183150
1-ethyl-3-[2-(3-methoxyphenyl)ethyl]-2-(2-phenylethyl)guanidine
CID 111134069
1-[7-(dimethylamino)heptyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111251542

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide?
The IUPAC name of 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide (CID 110954367) is 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1)NCCCc1cccc(OC)c1.I.
What is the InChIKey of 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide?
The InChIKey is CAWOSYCUZXILTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O.HI/c1-3-21-20(23-16-18-9-5-4-6-10-18)22-14-8-12-17-11-7-13-19(15-17)24-2;/h4-7,9-11,13,15H,3,8,12,14,16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide?
2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide has a molecular weight of 453.37 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-ethyl-3-[3-(3-methoxyphenyl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110954367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).