2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

C21H32IN5O2 — CID 111647999

IUPAC2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCCNc1ccc2ccccc2n1.I
InChIInChI=1S/C21H31N5O2.HI/c1-22-21(24-10-4-13-27-15-17-9-14-28-16-17)25-12-11-23-20-8-7-18-5-2-3-6-19(18)26-20;/h2-3,5-8,17H,4,9-16H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyJMIBNOIDRQYUMN-UHFFFAOYSA-N
MW513.42 g/mol
LogP2.87
Rot. Bonds10

About 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide

2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (PubChem CID 111647999) has the molecular formula C21H32IN5O2 and a molecular weight of 513.42 g/mol. Its IUPAC name is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
PubChem CID111647999
Molecular FormulaC21H32IN5O2
Molecular Weight513.42 g/mol
Exact Mass513.16
IUPAC Name2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC1CCOC1)NCCNc1ccc2ccccc2n1.I
InChIInChI=1S/C21H31N5O2.HI/c1-22-21(24-10-4-13-27-15-17-9-14-28-16-17)25-12-11-23-20-8-7-18-5-2-3-6-19(18)26-20;/h2-3,5-8,17H,4,9-16H2,1H3,(H,23,26)(H2,22,24,25);1H
InChIKeyJMIBNOIDRQYUMN-UHFFFAOYSA-N
XLogP2.87
TPSA79.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 52.87
H-Bond Donors ≤ 53
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-methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111644544
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-(quinolin-2-ylamino)ethyl]guanidine
CID 111405947
N-[2-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]ethyl]benzamide
CID 111647094
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111647003
2-methyl-1-(oxolan-3-ylmethyl)-3-(2-quinolin-2-ylethyl)guanidine;hydroiodide
CID 119150998
1-ethyl-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111645237
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111645104
1-[[2-(ethoxymethyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111646248
1-[3-(2-fluoro-N-methylanilino)propyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646937
1-(3-methoxypropyl)-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine
CID 111647528
3-[[N'-methyl-N-[3-(oxolan-3-ylmethoxy)propyl]carbamimidoyl]amino]-N-(6-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111645569
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111646979

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide (CID 111647999) is 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOC1)NCCNc1ccc2ccccc2n1.I.
What is the InChIKey of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
The InChIKey is JMIBNOIDRQYUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2.HI/c1-22-21(24-10-4-13-27-15-17-9-14-28-16-17)25-12-11-23-20-8-7-18-5-2-3-6-19(18)26-20;/h2-3,5-8,17H,4,9-16H2,1H3,(H,23,26)(H2,22,24,25);1H.
What are the key properties of 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide?
2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 2.87, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(oxolan-3-ylmethoxy)propyl]-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111647999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).