1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C23H30N4O4 — CID 111376786

IUPAC1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H30N4O4/c1-24-23(25-14-16-12-19(29-2)22(31-4)20(13-16)30-3)26-15-21(28)27-11-7-9-17-8-5-6-10-18(17)27/h5-6,8,10,12-13H,7,9,11,14-15H2,1-4H3,(H2,24,25,26)
InChIKeyBIMOEBZNLHVDPZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP2.36
Rot. Bonds7

About 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376786) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376786
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H30N4O4/c1-24-23(25-14-16-12-19(29-2)22(31-4)20(13-16)30-3)26-15-21(28)27-11-7-9-17-8-5-6-10-18(17)27/h5-6,8,10,12-13H,7,9,11,14-15H2,1-4H3,(H2,24,25,26)
InChIKeyBIMOEBZNLHVDPZ-UHFFFAOYSA-N
XLogP2.36
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111183033
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111201391
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376490
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111243413
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 51160617
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876608
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[2-(2-methoxyphenyl)ethyl]-2-methylguanidine
CID 111339533
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267082
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(3-fluoro-4-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111845224
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]ethanone
CID 119106846
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine
CID 111412990
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111589110

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376786) is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(/NCC(=O)N1CCCc2ccccc21)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is BIMOEBZNLHVDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-24-23(25-14-16-12-19(29-2)22(31-4)20(13-16)30-3)26-15-21(28)27-11-7-9-17-8-5-6-10-18(17)27/h5-6,8,10,12-13H,7,9,11,14-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 426.52 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).