2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C21H30IN3O3 — CID 111376867

IUPAC2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(C)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-15-7-6-8-16(11-15)9-10-23-21(22-2)24-14-17-12-18(25-3)20(27-5)19(13-17)26-4;/h6-8,11-13H,9-10,14H2,1-5H3,(H2,22,23,24);1H
InChIKeyPKTPAUSDHITYMK-UHFFFAOYSA-N
MW499.39 g/mol
LogP3.55
Rot. Bonds8

About 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111376867) has the molecular formula C21H30IN3O3 and a molecular weight of 499.39 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111376867
Molecular FormulaC21H30IN3O3
Molecular Weight499.39 g/mol
Exact Mass499.13
IUPAC Name2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(C)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H29N3O3.HI/c1-15-7-6-8-16(11-15)9-10-23-21(22-2)24-14-17-12-18(25-3)20(27-5)19(13-17)26-4;/h6-8,11-13H,9-10,14H2,1-5H3,(H2,22,23,24);1H
InChIKeyPKTPAUSDHITYMK-UHFFFAOYSA-N
XLogP3.55
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 53.55
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-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
2-methyl-1-[(3-methylphenyl)methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111900434
2-methyl-1-(2-naphthalen-1-ylethyl)-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376687
N-methyl-3-[2-[[N'-methyl-N-[(3,4,5-trimethoxyphenyl)methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111632915
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
2-methyl-1-[2-(2,3,4-trimethoxyphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377291
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
2-methyl-1-propyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111226070
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-ethyl-3-[2-(3-methylphenyl)ethyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376250
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111361676

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111376867) is 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1cccc(C)c1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is PKTPAUSDHITYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3.HI/c1-15-7-6-8-16(11-15)9-10-23-21(22-2)24-14-17-12-18(25-3)20(27-5)19(13-17)26-4;/h6-8,11-13H,9-10,14H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 499.39 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylphenyl)ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111376867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).