1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C18H30IN3O2 — CID 111588634

IUPAC1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCCC1CCCO1.I
InChIInChI=1S/C18H29N3O2.HI/c1-14-6-7-15(13-17(14)22-3)8-10-20-18(19-2)21-11-9-16-5-4-12-23-16;/h6-7,13,16H,4-5,8-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyRCFHFIBNUKRQAY-UHFFFAOYSA-N
MW447.36 g/mol
LogP2.90
Rot. Bonds7

About 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111588634) has the molecular formula C18H30IN3O2 and a molecular weight of 447.36 g/mol. Its IUPAC name is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111588634
Molecular FormulaC18H30IN3O2
Molecular Weight447.36 g/mol
Exact Mass447.14
IUPAC Name1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccc(C)c(OC)c1)NCCC1CCCO1.I
InChIInChI=1S/C18H29N3O2.HI/c1-14-6-7-15(13-17(14)22-3)8-10-20-18(19-2)21-11-9-16-5-4-12-23-16;/h6-7,13,16H,4-5,8-12H2,1-3H3,(H2,19,20,21);1H
InChIKeyRCFHFIBNUKRQAY-UHFFFAOYSA-N
XLogP2.90
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 52.90
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-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111588432
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111574498
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111041844
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111215622
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111589282
N-[2-[[N-[2-(3-methoxy-4-methylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111589515
1-cyclohexyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine
CID 111589368
1-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111407518
1-(2-cyclopropylethyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111604646
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589419
1-[2-(3-methoxy-4-methylphenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111589362
1-[3-(3,4-dimethoxyphenyl)propyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111588826

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111588634) is 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc(C)c(OC)c1)NCCC1CCCO1.I.
What is the InChIKey of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is RCFHFIBNUKRQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2.HI/c1-14-6-7-15(13-17(14)22-3)8-10-20-18(19-2)21-11-9-16-5-4-12-23-16;/h6-7,13,16H,4-5,8-12H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 447.36 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111588634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).