2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

C21H34IN5O2 — CID 111776715

IUPAC2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(N(C)C)nc2ccccc12)NCCCOCCOC.I
InChIInChI=1S/C21H33N5O2.HI/c1-5-22-21(23-11-8-12-28-14-13-27-4)24-16-17-15-20(26(2)3)25-19-10-7-6-9-18(17)19;/h6-7,9-10,15H,5,8,11-14,16H2,1-4H3,(H2,22,23,24);1H
InChIKeyOOZJHBRXQMAAQQ-UHFFFAOYSA-N
MW515.44 g/mol
LogP3.03
Rot. Bonds11

About 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide

2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (PubChem CID 111776715) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
PubChem CID111776715
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Name2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cc(N(C)C)nc2ccccc12)NCCCOCCOC.I
InChIInChI=1S/C21H33N5O2.HI/c1-5-22-21(23-11-8-12-28-14-13-27-4)24-16-17-15-20(26(2)3)25-19-10-7-6-9-18(17)19;/h6-7,9-10,15H,5,8,11-14,16H2,1-4H3,(H2,22,23,24);1H
InChIKeyOOZJHBRXQMAAQQ-UHFFFAOYSA-N
XLogP3.03
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111776556
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111636394
2-[[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111775796
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-(3-ethoxypropyl)guanidine
CID 111822310
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethylguanidine
CID 111774584
2-benzyl-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 110953833
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111405448
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111368183
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111404924
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine
CID 111404069
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111174315
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406976

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide (CID 111776715) is 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(N(C)C)nc2ccccc12)NCCCOCCOC.I.
What is the InChIKey of 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
The InChIKey is OOZJHBRXQMAAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-5-22-21(23-11-8-12-28-14-13-27-4)24-16-17-15-20(26(2)3)25-19-10-7-6-9-18(17)19;/h6-7,9-10,15H,5,8,11-14,16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide?
2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylamino)quinolin-4-yl]methyl]-1-ethyl-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111776715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).