1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

C12H20IN3O — CID 111459315

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\N)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C12H19N3O.HI/c1-9-4-5-10(8-11(9)16-3)6-7-15-12(13)14-2;/h4-5,8H,6-7H2,1-3H3,(H3,13,14,15);1H
InChIKeyFFJYPTPEICDUQN-UHFFFAOYSA-N
MW349.22 g/mol
LogP1.70
Rot. Bonds4

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111459315) has the molecular formula C12H20IN3O and a molecular weight of 349.22 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111459315
Molecular FormulaC12H20IN3O
Molecular Weight349.22 g/mol
Exact Mass349.07
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\N)NCCc1ccc(C)c(OC)c1.I
InChIInChI=1S/C12H19N3O.HI/c1-9-4-5-10(8-11(9)16-3)6-7-15-12(13)14-2;/h4-5,8H,6-7H2,1-3H3,(H3,13,14,15);1H
InChIKeyFFJYPTPEICDUQN-UHFFFAOYSA-N
XLogP1.70
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.22
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826
2-butyl-1-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111589993
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine
CID 111813830
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111589515
2-amino-N-[2-(3-methoxy-4-methylphenyl)ethyl]acetamide
CID 119326320
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111171272
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxy-3,5-dimethylphenyl)methyl]guanidine
CID 111067916
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111589183
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111589068
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111042024

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111459315) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\N)NCCc1ccc(C)c(OC)c1.I.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is FFJYPTPEICDUQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O.HI/c1-9-4-5-10(8-11(9)16-3)6-7-15-12(13)14-2;/h4-5,8H,6-7H2,1-3H3,(H3,13,14,15);1H.
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 349.22 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111459315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).