1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine

C25H34N4O3 — CID 111574181

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
SMILESCCOc1cc(CCCN/C(=N\C)NCC(=O)N2CCc3ccccc3C2)ccc1OC
InChIInChI=1S/C25H34N4O3/c1-4-32-23-16-19(11-12-22(23)31-3)8-7-14-27-25(26-2)28-17-24(30)29-15-13-20-9-5-6-10-21(20)18-29/h5-6,9-12,16H,4,7-8,13-15,17-18H2,1-3H3,(H2,26,27,28)
InChIKeyBABPUWPMWXOGMJ-UHFFFAOYSA-N
MW438.57 g/mol
LogP2.78
Rot. Bonds9

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine (PubChem CID 111574181) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
PubChem CID111574181
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
SMILESCCOc1cc(CCCN/C(=N\C)NCC(=O)N2CCc3ccccc3C2)ccc1OC
InChIInChI=1S/C25H34N4O3/c1-4-32-23-16-19(11-12-22(23)31-3)8-7-14-27-25(26-2)28-17-24(30)29-15-13-20-9-5-6-10-21(20)18-29/h5-6,9-12,16H,4,7-8,13-15,17-18H2,1-3H3,(H2,26,27,28)
InChIKeyBABPUWPMWXOGMJ-UHFFFAOYSA-N
XLogP2.78
TPSA75.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 52.78
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-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111199367
2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111574220
N-benzyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111573992
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine
CID 111574911
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine
CID 111574791
1-benzyl-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine;hydroiodide
CID 111574352
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111828629
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111396263
methyl 3-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate
CID 111574187
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-methoxyphenyl)propyl]-2-methylguanidine
CID 111574185
tert-butyl N-[3-[[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111885813
N-cyclohexyl-2-[[N-[3-(3-ethoxy-4-methoxyphenyl)propyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111574679

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine (CID 111574181) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine is CCOc1cc(CCCN/C(=N\C)NCC(=O)N2CCc3ccccc3C2)ccc1OC.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?
The InChIKey is BABPUWPMWXOGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-4-32-23-16-19(11-12-22(23)31-3)8-7-14-27-25(26-2)28-17-24(30)29-15-13-20-9-5-6-10-21(20)18-29/h5-6,9-12,16H,4,7-8,13-15,17-18H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine has a molecular weight of 438.57 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-[3-(3-ethoxy-4-methoxyphenyl)propyl]-2-methylguanidine is sourced from PubChem (CID 111574181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).