1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

C20H31IN4O — CID 111718709

IUPAC1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cccc2cccnc12)C(C)C.I
InChIInChI=1S/C20H30N4O.HI/c1-5-25-18(15(2)3)11-13-23-20(21-4)24-14-17-9-6-8-16-10-7-12-22-19(16)17;/h6-10,12,15,18H,5,11,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyMRLLCTRXSYKWBV-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.97
Rot. Bonds8

About 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide

1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (PubChem CID 111718709) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
PubChem CID111718709
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
SMILESCCOC(CCN/C(=N\C)NCc1cccc2cccnc12)C(C)C.I
InChIInChI=1S/C20H30N4O.HI/c1-5-25-18(15(2)3)11-13-23-20(21-4)24-14-17-9-6-8-16-10-7-12-22-19(16)17;/h6-10,12,15,18H,5,11,13-14H2,1-4H3,(H2,21,23,24);1H
InChIKeyMRLLCTRXSYKWBV-UHFFFAOYSA-N
XLogP3.97
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-(dimethylamino)-3-pyridinyl]methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111718329
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111401842
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-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111716852
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
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111718337
1-[(4-chlorophenyl)methyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine;hydroiodide
CID 111717527
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 111717163
2-methyl-1-[(4-methylphenyl)methyl]-3-(quinolin-8-ylmethyl)guanidine
CID 111243449

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide (CID 111718709) is 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is CCOC(CCN/C(=N\C)NCc1cccc2cccnc12)C(C)C.I.
What is the InChIKey of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
The InChIKey is MRLLCTRXSYKWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-5-25-18(15(2)3)11-13-23-20(21-4)24-14-17-9-6-8-16-10-7-12-22-19(16)17;/h6-10,12,15,18H,5,11,13-14H2,1-4H3,(H2,21,23,24);1H.
What are the key properties of 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide?
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-methylpentyl)-2-methyl-3-(quinolin-8-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111718709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).