1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

C18H31ClIN3O2 — CID 111406462

IUPAC1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(C)(C)c1ccccc1Cl.I
InChIInChI=1S/C18H30ClN3O2.HI/c1-18(2,15-8-5-6-9-16(15)19)14-22-17(20-3)21-10-7-11-24-13-12-23-4;/h5-6,8-9H,7,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyCITQCDGUJHIFKE-UHFFFAOYSA-N
MW483.82 g/mol
LogP3.45
Rot. Bonds10

About 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide

1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (PubChem CID 111406462) has the molecular formula C18H31ClIN3O2 and a molecular weight of 483.82 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
PubChem CID111406462
Molecular FormulaC18H31ClIN3O2
Molecular Weight483.82 g/mol
Exact Mass483.11
IUPAC Name1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCCOCCOC)NCC(C)(C)c1ccccc1Cl.I
InChIInChI=1S/C18H30ClN3O2.HI/c1-18(2,15-8-5-6-9-16(15)19)14-22-17(20-3)21-10-7-11-24-13-12-23-4;/h5-6,8-9H,7,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyCITQCDGUJHIFKE-UHFFFAOYSA-N
XLogP3.45
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.82
LogP ≤ 53.45
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'}

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Related Compounds

1-[2-(2,6-dichlorophenyl)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111407053
1-[2-(3-fluorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111625213
1-(2-methoxyethyl)-2-methyl-3-[2-methyl-2-(2-methylphenyl)propyl]guanidine
CID 110940214
1-[2-(2-chloro-4-fluorophenyl)-2-methylpropyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111569262
1-[2-(2-methoxyethoxy)ethyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111405155
1-[[2-[(2-chlorophenoxy)methyl]phenyl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111776695
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-(2-phenylmethoxyethyl)guanidine
CID 111965273
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(2-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111393000
1-[2-(2-methoxyethoxy)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198733
1-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine
CID 111789670
1-[(2,4-dichlorophenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111198383
1-[2-(2-chlorophenyl)-2-methylpropyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111191984

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide (CID 111406462) is 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCCOCCOC)NCC(C)(C)c1ccccc1Cl.I.
What is the InChIKey of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
The InChIKey is CITQCDGUJHIFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN3O2.HI/c1-18(2,15-8-5-6-9-16(15)19)14-22-17(20-3)21-10-7-11-24-13-12-23-4;/h5-6,8-9H,7,10-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide?
1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide has a molecular weight of 483.82 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)-2-methylpropyl]-3-[3-(2-methoxyethoxy)propyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111406462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).