2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

C21H36IN3O2 — CID 111971903

IUPAC2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C21H35N3O2.HI/c1-18(2)9-13-25-16-12-23-20(22-3)24-17-21(10-14-26-15-11-21)19-7-5-4-6-8-19;/h4-8,18H,9-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyTWKXWYYHBVKOBM-UHFFFAOYSA-N
MW489.44 g/mol
LogP3.58
Rot. Bonds9

About 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111971903) has the molecular formula C21H36IN3O2 and a molecular weight of 489.44 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111971903
Molecular FormulaC21H36IN3O2
Molecular Weight489.44 g/mol
Exact Mass489.19
IUPAC Name2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOCCC(C)C)NCC1(c2ccccc2)CCOCC1.I
InChIInChI=1S/C21H35N3O2.HI/c1-18(2)9-13-25-16-12-23-20(22-3)24-17-21(10-14-26-15-11-21)19-7-5-4-6-8-19;/h4-8,18H,9-17H2,1-3H3,(H2,22,23,24);1H
InChIKeyTWKXWYYHBVKOBM-UHFFFAOYSA-N
XLogP3.58
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-1-(4-methylpentyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111942710
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111406258
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111855636
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111855857
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111392532
1-(2-methoxyethyl)-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 75532561
2-methyl-1-[2-(2-methylsulfonylethoxy)ethyl]-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111671461
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765
2-methyl-1-[(4-phenyloxan-4-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416666
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004794
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111693144

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111971903) is 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCCOCCC(C)C)NCC1(c2ccccc2)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is TWKXWYYHBVKOBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2.HI/c1-18(2)9-13-25-16-12-23-20(22-3)24-17-21(10-14-26-15-11-21)19-7-5-4-6-8-19;/h4-8,18H,9-17H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 489.44 g/mol, XLogP of 3.58, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111971903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).