1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

C22H35ClIN3O3 — CID 111407444

IUPAC1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C22H34ClN3O3.HI/c1-24-21(25-10-4-11-28-16-20-7-3-12-29-20)26-17-22(8-13-27-14-9-22)18-5-2-6-19(23)15-18;/h2,5-6,15,20H,3-4,7-14,16-17H2,1H3,(H2,24,25,26);1H
InChIKeyKLJUAWQMFUJJGO-UHFFFAOYSA-N
MW551.90 g/mol
LogP3.76
Rot. Bonds9

About 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111407444) has the molecular formula C22H35ClIN3O3 and a molecular weight of 551.90 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
PubChem CID111407444
Molecular FormulaC22H35ClIN3O3
Molecular Weight551.90 g/mol
Exact Mass551.14
IUPAC Name1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCCO1)NCC1(c2cccc(Cl)c2)CCOCC1.I
InChIInChI=1S/C22H34ClN3O3.HI/c1-24-21(25-10-4-11-28-16-20-7-3-12-29-20)26-17-22(8-13-27-14-9-22)18-5-2-6-19(23)15-18;/h2,5-6,15,20H,3-4,7-14,16-17H2,1H3,(H2,24,25,26);1H
InChIKeyKLJUAWQMFUJJGO-UHFFFAOYSA-N
XLogP3.76
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.90
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]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

1-[[4-(2-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111840225
2-methyl-1-[[4-(2-methylphenyl)oxan-4-yl]methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111409194
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111358528
1-[2-(2-butoxyethoxy)ethyl]-3-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111693144
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004794
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111392532
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111081178
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274
tert-butyl N-[2-[[N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884190
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide (CID 111407444) is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCCO1)NCC1(c2cccc(Cl)c2)CCOCC1.I.
What is the InChIKey of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
The InChIKey is KLJUAWQMFUJJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClN3O3.HI/c1-24-21(25-10-4-11-28-16-20-7-3-12-29-20)26-17-22(8-13-27-14-9-22)18-5-2-6-19(23)15-18;/h2,5-6,15,20H,3-4,7-14,16-17H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide?
1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 551.90 g/mol, XLogP of 3.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111407444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).