1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine

C21H36N4O2 — CID 111693838

IUPAC1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
SMILESCCCCOCCOCCN/C(=N\C)NCc1ccc2c(c1)CCCN2C
InChIInChI=1S/C21H36N4O2/c1-4-5-12-26-14-15-27-13-10-23-21(22-2)24-17-18-8-9-20-19(16-18)7-6-11-25(20)3/h8-9,16H,4-7,10-15,17H2,1-3H3,(H2,22,23,24)
InChIKeyHJQJQKZWUSGZGB-UHFFFAOYSA-N
MW376.55 g/mol
LogP2.57
Rot. Bonds11

About 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine

1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine (PubChem CID 111693838) has the molecular formula C21H36N4O2 and a molecular weight of 376.55 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
PubChem CID111693838
Molecular FormulaC21H36N4O2
Molecular Weight376.55 g/mol
Exact Mass376.28
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
SMILESCCCCOCCOCCN/C(=N\C)NCc1ccc2c(c1)CCCN2C
InChIInChI=1S/C21H36N4O2/c1-4-5-12-26-14-15-27-13-10-23-21(22-2)24-17-18-8-9-20-19(16-18)7-6-11-25(20)3/h8-9,16H,4-7,10-15,17H2,1-3H3,(H2,22,23,24)
InChIKeyHJQJQKZWUSGZGB-UHFFFAOYSA-N
XLogP2.57
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 52.57
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'}

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Related Compounds

1-[2-(2-butoxyethoxy)ethyl]-3-(2,3-dihydro-1H-inden-5-ylmethyl)-2-methylguanidine
CID 111693634
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111170874
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135800
1,2-dimethyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 110916628
2-methyl-1-(3-methylbutan-2-yl)-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine
CID 111001097
1-(2-butoxyethyl)-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411239
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine
CID 111692892
1-(1,3-benzodioxol-5-ylmethyl)-3-(2-butoxyethyl)-2-methylguanidine
CID 111843704
1-(2-butoxyethyl)-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131858
1-[2-(furan-2-yl)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine;hydroiodide
CID 111355071
2-methyl-1-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314130
1-(3-butoxypropyl)-2-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111239648

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine (CID 111693838) is 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine is CCCCOCCOCCN/C(=N\C)NCc1ccc2c(c1)CCCN2C.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
The InChIKey is HJQJQKZWUSGZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2/c1-4-5-12-26-14-15-27-13-10-23-21(22-2)24-17-18-8-9-20-19(16-18)7-6-11-25(20)3/h8-9,16H,4-7,10-15,17H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine?
1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine has a molecular weight of 376.55 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-2-methyl-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]guanidine is sourced from PubChem (CID 111693838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).