2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

C19H29IN4O — CID 111401842

IUPAC2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1cccc2cccnc12.I
InChIInChI=1S/C19H28N4O.HI/c1-15(2)14-24-12-6-11-22-19(20-3)23-13-17-8-4-7-16-9-5-10-21-18(16)17;/h4-5,7-10,15H,6,11-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyXFTQTRORQOLLQK-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.58
Rot. Bonds8

About 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111401842) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID111401842
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC Name2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1cccc2cccnc12.I
InChIInChI=1S/C19H28N4O.HI/c1-15(2)14-24-12-6-11-22-19(20-3)23-13-17-8-4-7-16-9-5-10-21-18(16)17;/h4-5,7-10,15H,6,11-14H2,1-3H3,(H2,20,22,23);1H
InChIKeyXFTQTRORQOLLQK-UHFFFAOYSA-N
XLogP3.58
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
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'}

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Related Compounds

1-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401690
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111692539
1-[3-[di(propan-2-yl)amino]propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111692540
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111276440
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111401038
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111718709
1-(3-methoxypropyl)-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 110976485
1-[3-(azepan-1-yl)propyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111324409
1-amino-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 116510984
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111865011
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111401931
1-(3-indol-1-ylpropyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine
CID 111341753

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111401842) is 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCc1cccc2cccnc12.I.
What is the InChIKey of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is XFTQTRORQOLLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-15(2)14-24-12-6-11-22-19(20-3)23-13-17-8-4-7-16-9-5-10-21-18(16)17;/h4-5,7-10,15H,6,11-14H2,1-3H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111401842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).