1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C16H26IN3O3 — CID 111792516

IUPAC1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC1CC1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C16H25N3O3.HI/c1-17-16(18-8-7-11-5-6-11)19-12-9-13(20-2)15(22-4)14(10-12)21-3;/h9-11H,5-8H2,1-4H3,(H2,17,18,19);1H
InChIKeyPUCNIJGXOPAYQW-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.12
Rot. Bonds7

About 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111792516) has the molecular formula C16H26IN3O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
PubChem CID111792516
Molecular FormulaC16H26IN3O3
Molecular Weight435.31 g/mol
Exact Mass435.10
IUPAC Name1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC1CC1)Nc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C16H25N3O3.HI/c1-17-16(18-8-7-11-5-6-11)19-12-9-13(20-2)15(22-4)14(10-12)21-3;/h9-11H,5-8H2,1-4H3,(H2,17,18,19);1H
InChIKeyPUCNIJGXOPAYQW-UHFFFAOYSA-N
XLogP3.12
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.12
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-cyclopropylethyl)-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111604741
N-cyclopropyl-4-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]butanamide
CID 111146206
1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111604646
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827798
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 109391496
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827846
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]acetamide
CID 111146228
2-methyl-1-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111792494
tert-butyl N-[2-[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]ethyl]-N-propylcarbamate
CID 109391490
1-[[1-(3-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827832
1-(2-benzylsulfinylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine
CID 111761191
N,N-dimethyl-1-[[[N'-methyl-N-(3,4,5-trimethoxyphenyl)carbamimidoyl]amino]methyl]cyclopentane-1-carboxamide;hydroiodide
CID 111827834

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111792516) is 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is C/N=C(\NCCC1CC1)Nc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
The InChIKey is PUCNIJGXOPAYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3.HI/c1-17-16(18-8-7-11-5-6-11)19-12-9-13(20-2)15(22-4)14(10-12)21-3;/h9-11H,5-8H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?
1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 435.31 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclopropylethyl)-2-methyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111792516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).