1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

C24H34N4O2 — CID 111067134

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(C(C)C)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C24H34N4O2/c1-17(2)21(28-12-11-19-7-5-6-8-20(19)16-28)15-27-24(25)26-14-18-9-10-22(29-3)23(13-18)30-4/h5-10,13,17,21H,11-12,14-16H2,1-4H3,(H3,25,26,27)
InChIKeyXNICTTYDYJADPS-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.19
Rot. Bonds8

About 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (PubChem CID 111067134) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
PubChem CID111067134
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
SMILESCOc1ccc(C/N=C(\N)NCC(C(C)C)N2CCc3ccccc3C2)cc1OC
InChIInChI=1S/C24H34N4O2/c1-17(2)21(28-12-11-19-7-5-6-8-20(19)16-28)15-27-24(25)26-14-18-9-10-22(29-3)23(13-18)30-4/h5-10,13,17,21H,11-12,14-16H2,1-4H3,(H3,25,26,27)
InChIKeyXNICTTYDYJADPS-UHFFFAOYSA-N
XLogP3.19
TPSA72.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.19
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-dihydro-1H-isoquinolin-2-yl)ethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111055532
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111057632
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-phenylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111061780
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine
CID 111200498
2-(4-acetyl-2-methoxyphenoxy)-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]acetamide
CID 32841309
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111820591
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111054390
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111810790
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111202469
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111097809
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-thiophen-2-ylpropyl)guanidine
CID 111816912
2-[(3,4-dimethoxyphenyl)methyl]-1-(2-phenylbutyl)guanidine
CID 111032440

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine (CID 111067134) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is COc1ccc(C/N=C(\N)NCC(C(C)C)N2CCc3ccccc3C2)cc1OC.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
The InChIKey is XNICTTYDYJADPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-17(2)21(28-12-11-19-7-5-6-8-20(19)16-28)15-27-24(25)26-14-18-9-10-22(29-3)23(13-18)30-4/h5-10,13,17,21H,11-12,14-16H2,1-4H3,(H3,25,26,27).
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine has a molecular weight of 410.56 g/mol, XLogP of 3.19, 8 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)-3-methylbutyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111067134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).