1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine

C22H26N4O2 — CID 111968551

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1ccnc2ccccc12
InChIInChI=1S/C22H26N4O2/c1-23-22(25-12-10-16-8-9-20(27-2)21(14-16)28-3)26-15-17-11-13-24-19-7-5-4-6-18(17)19/h4-9,11,13-14H,10,12,15H2,1-3H3,(H2,23,25,26)
InChIKeyLGVOSZDMASZZOW-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.16
Rot. Bonds7

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine (PubChem CID 111968551) has the molecular formula C22H26N4O2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
PubChem CID111968551
Molecular FormulaC22H26N4O2
Molecular Weight378.48 g/mol
Exact Mass378.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
SMILESC/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1ccnc2ccccc12
InChIInChI=1S/C22H26N4O2/c1-23-22(25-12-10-16-8-9-20(27-2)21(14-16)28-3)26-15-17-11-13-24-19-7-5-4-6-18(17)19/h4-9,11,13-14H,10,12,15H2,1-3H3,(H2,23,25,26)
InChIKeyLGVOSZDMASZZOW-UHFFFAOYSA-N
XLogP3.16
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)quinolin-4-yl]methyl]-2-methylguanidine
CID 111773464
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine
CID 111968611
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111635275
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111213214
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111213382
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111202214
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111213390
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111499368
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111602935
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111215077
2-methyl-1-[(4-methylphenyl)methyl]-3-(quinolin-4-ylmethyl)guanidine;hydroiodide
CID 111968660

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine (CID 111968551) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine is C/N=C(\NCCc1ccc(OC)c(OC)c1)NCc1ccnc2ccccc12.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
The InChIKey is LGVOSZDMASZZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2/c1-23-22(25-12-10-16-8-9-20(27-2)21(14-16)28-3)26-15-17-11-13-24-19-7-5-4-6-18(17)19/h4-9,11,13-14H,10,12,15H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine has a molecular weight of 378.48 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-(quinolin-4-ylmethyl)guanidine is sourced from PubChem (CID 111968551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).