1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

C17H28IN3O2 — CID 111604646

IUPAC1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCC1CC1.I
InChIInChI=1S/C17H27N3O2.HI/c1-18-17(19-10-8-13-4-5-13)20-11-9-14-6-7-15(21-2)16(12-14)22-3;/h6-7,12-13H,4-5,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyMVUUULAZWTYXOB-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.83
Rot. Bonds8

About 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide

1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111604646) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111604646
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(OC)c(OC)c1)NCCC1CC1.I
InChIInChI=1S/C17H27N3O2.HI/c1-18-17(19-10-8-13-4-5-13)20-11-9-14-6-7-15(21-2)16(12-14)22-3;/h6-7,12-13H,4-5,8-11H2,1-3H3,(H2,18,19,20);1H
InChIKeyMVUUULAZWTYXOB-UHFFFAOYSA-N
XLogP2.83
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.83
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-cyclopropyl-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 110933653
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
N-[2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111214702
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-[4-(dimethylamino)phenyl]ethyl]-2-methylguanidine;hydroiodide
CID 111215164
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[2-[cyclopropyl(propan-2-yl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215284
1-(3-cyclohexyloxypropyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111215012
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111213284
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine
CID 111214091
N-cyclopropyl-4-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]butanamide;hydroiodide
CID 111213558
1-(2-cyclopropylethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111604741

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111604646) is 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCCC1CC1.I.
What is the InChIKey of 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is MVUUULAZWTYXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-18-17(19-10-8-13-4-5-13)20-11-9-14-6-7-15(21-2)16(12-14)22-3;/h6-7,12-13H,4-5,8-11H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111604646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).