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

C24H32N4O4 — CID 111376490

IUPAC1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C24H32N4O4/c1-5-25-24(26-15-17-13-20(30-2)23(32-4)21(14-17)31-3)27-16-22(29)28-12-8-10-18-9-6-7-11-19(18)28/h6-7,9,11,13-14H,5,8,10,12,15-16H2,1-4H3,(H2,25,26,27)
InChIKeyYWTYKYHLKUKRPZ-UHFFFAOYSA-N
MW440.54 g/mol
LogP2.75
Rot. Bonds8

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

1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111376490) has the molecular formula C24H32N4O4 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111376490
Molecular FormulaC24H32N4O4
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(=O)N1CCCc2ccccc21
InChIInChI=1S/C24H32N4O4/c1-5-25-24(26-15-17-13-20(30-2)23(32-4)21(14-17)31-3)27-16-22(29)28-12-8-10-18-9-6-7-11-19(18)28/h6-7,9,11,13-14H,5,8,10,12,15-16H2,1-4H3,(H2,25,26,27)
InChIKeyYWTYKYHLKUKRPZ-UHFFFAOYSA-N
XLogP2.75
TPSA84.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 52.75
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-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111183036
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376786
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3,4,5-trimethoxybenzamide
CID 51160617
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394709
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111940866
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[(4-ethoxy-3,5-dimethoxyphenyl)methylamino]ethanone
CID 119106846
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857817
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 111374303
N-[2-(3,4,5-trimethoxyphenyl)ethyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 113217131
3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxo-N-(3,4,5-trimethoxyphenyl)propanamide
CID 108953427
2-[(2,5-difluorophenyl)methyl]-1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-3-ethylguanidine
CID 111903037
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111097809

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111376490) is 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is YWTYKYHLKUKRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O4/c1-5-25-24(26-15-17-13-20(30-2)23(32-4)21(14-17)31-3)27-16-22(29)28-12-8-10-18-9-6-7-11-19(18)28/h6-7,9,11,13-14H,5,8,10,12,15-16H2,1-4H3,(H2,25,26,27).
What are the key properties of 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 440.54 g/mol, XLogP of 2.75, 8 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]-3-ethyl-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111376490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).