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

C17H30IN3O2 — CID 111794312

IUPAC1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C)c(OC)c1)NC(C)COC.I
InChIInChI=1S/C17H29N3O2.HI/c1-6-18-17(20-14(3)12-21-4)19-10-9-15-8-7-13(2)16(11-15)22-5;/h7-8,11,14H,6,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyJKPSEVQNUNGLBJ-UHFFFAOYSA-N
MW435.35 g/mol
LogP2.75
Rot. Bonds8

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

1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111794312) has the molecular formula C17H30IN3O2 and a molecular weight of 435.35 g/mol. Its IUPAC name is 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111794312
Molecular FormulaC17H30IN3O2
Molecular Weight435.35 g/mol
Exact Mass435.14
IUPAC Name1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1ccc(C)c(OC)c1)NC(C)COC.I
InChIInChI=1S/C17H29N3O2.HI/c1-6-18-17(20-14(3)12-21-4)19-10-9-15-8-7-13(2)16(11-15)22-5;/h7-8,11,14H,6,9-10,12H2,1-5H3,(H2,18,19,20);1H
InChIKeyJKPSEVQNUNGLBJ-UHFFFAOYSA-N
XLogP2.75
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.35
LogP ≤ 52.75
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-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111234842
2-[2-(3,4-diethoxyphenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111237835
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235936
1-ethyl-2-[2-(4-ethylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111783040
2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111829239
1-butan-2-yl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethylguanidine
CID 110944670
1-ethyl-2-[(3-methoxy-4-methylphenyl)methyl]-3-propan-2-ylguanidine
CID 111124101
1-cyclopropyl-3-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589170
1-ethyl-2-[2-(2-methoxyethoxy)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111589725
2-[2-(3,5-difluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111235063
1-ethyl-2-[3-(3-methoxyphenyl)propyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111237125
1-ethyl-2-[2-(2-hydroxy-4-methoxyphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111782969

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111794312) is 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\CCc1ccc(C)c(OC)c1)NC(C)COC.I.
What is the InChIKey of 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is JKPSEVQNUNGLBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2.HI/c1-6-18-17(20-14(3)12-21-4)19-10-9-15-8-7-13(2)16(11-15)22-5;/h7-8,11,14H,6,9-10,12H2,1-5H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 435.35 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(3-methoxy-4-methylphenyl)ethyl]-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111794312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).