1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide

C18H33IN4O — CID 111217524

IUPAC1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCN(C)C(C)CC.I
InChIInChI=1S/C18H32N4O.HI/c1-6-15(3)22(4)13-12-20-18(19-7-2)21-14-16-10-8-9-11-17(16)23-5;/h8-11,15H,6-7,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyXVJIPHOVRNENHN-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.10
Rot. Bonds9

About 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide

1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111217524) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111217524
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC)NCCN(C)C(C)CC.I
InChIInChI=1S/C18H32N4O.HI/c1-6-15(3)22(4)13-12-20-18(19-7-2)21-14-16-10-8-9-11-17(16)23-5;/h8-11,15H,6-7,12-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyXVJIPHOVRNENHN-UHFFFAOYSA-N
XLogP3.10
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.10
H-Bond Donors ≤ 52
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

1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[[2-(difluoromethoxy)phenyl]methyl]-3-ethylguanidine
CID 111865384
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359161
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217242
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836298
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111340175
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848501
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216497
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216534
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111218141
1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111217858
1-[[2-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111217391
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111216133

Frequently Asked Questions

What is the IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide (CID 111217524) is 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OC)NCCN(C)C(C)CC.I.
What is the InChIKey of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XVJIPHOVRNENHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-6-15(3)22(4)13-12-20-18(19-7-2)21-14-16-10-8-9-11-17(16)23-5;/h8-11,15H,6-7,12-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide?
1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[butan-2-yl(methyl)amino]ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111217524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).