2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

C15H26IN3O3 — CID 111124976

IUPAC2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(OC)cc(OC)cc1OC)NC(C)C.I
InChIInChI=1S/C15H25N3O3.HI/c1-10(2)18-15(16-3)17-9-12-13(20-5)7-11(19-4)8-14(12)21-6;/h7-8,10H,9H2,1-6H3,(H2,16,17,18);1H
InChIKeySOCPXUZQPTVKPT-UHFFFAOYSA-N
MW423.30 g/mol
LogP2.40
Rot. Bonds6

About 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111124976) has the molecular formula C15H26IN3O3 and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111124976
Molecular FormulaC15H26IN3O3
Molecular Weight423.30 g/mol
Exact Mass423.10
IUPAC Name2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1c(OC)cc(OC)cc1OC)NC(C)C.I
InChIInChI=1S/C15H25N3O3.HI/c1-10(2)18-15(16-3)17-9-12-13(20-5)7-11(19-4)8-14(12)21-6;/h7-8,10H,9H2,1-6H3,(H2,16,17,18);1H
InChIKeySOCPXUZQPTVKPT-UHFFFAOYSA-N
XLogP2.40
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 52.40
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-butan-2-yl-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110945852
2-methyl-1-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 110982768
2-methyl-1-prop-2-enyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110982769
1-[(2,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111879797
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 111233205
1-[(3-chlorophenyl)methyl]-2-methyl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111176271
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111321333
1-[(2,4-dimethoxyphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine;hydroiodide
CID 111235942
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111948668
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-propan-2-ylguanidine
CID 111126552
2-methyl-1-(1-phenylethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111545776
2-methyl-1-(pyridin-2-ylmethyl)-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine
CID 110970855

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111124976) is 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1c(OC)cc(OC)cc1OC)NC(C)C.I.
What is the InChIKey of 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SOCPXUZQPTVKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O3.HI/c1-10(2)18-15(16-3)17-9-12-13(20-5)7-11(19-4)8-14(12)21-6;/h7-8,10H,9H2,1-6H3,(H2,16,17,18);1H.
What are the key properties of 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 423.30 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propan-2-yl-3-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111124976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).