1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine

C25H34N4O — CID 111830795

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H34N4O/c1-3-26-25(28-18-20(2)21-10-5-4-6-11-21)27-16-9-14-24(30)29-17-15-22-12-7-8-13-23(22)19-29/h4-8,10-13,20H,3,9,14-19H2,1-2H3,(H2,26,27,28)
InChIKeyMYDFBXDJEMAVCN-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.71
Rot. Bonds8

About 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine (PubChem CID 111830795) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine
PubChem CID111830795
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine
SMILESCCN/C(=N\CC(C)c1ccccc1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C25H34N4O/c1-3-26-25(28-18-20(2)21-10-5-4-6-11-21)27-16-9-14-24(30)29-17-15-22-12-7-8-13-23(22)19-29/h4-8,10-13,20H,3,9,14-19H2,1-2H3,(H2,26,27,28)
InChIKeyMYDFBXDJEMAVCN-UHFFFAOYSA-N
XLogP3.71
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111558914
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410616
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111558834
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylsulfanylpropyl)guanidine
CID 111982753
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198573
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111830273
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111825929
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111828287
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111828629
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136921116

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine (CID 111830795) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine is CCN/C(=N\CC(C)c1ccccc1)NCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine?
The InChIKey is MYDFBXDJEMAVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c1-3-26-25(28-18-20(2)21-10-5-4-6-11-21)27-16-9-14-24(30)29-17-15-22-12-7-8-13-23(22)19-29/h4-8,10-13,20H,3,9,14-19H2,1-2H3,(H2,26,27,28).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine has a molecular weight of 406.57 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine is sourced from PubChem (CID 111830795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).