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

C24H39N5O2 — CID 111830273

IUPAC1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H39N5O2/c1-4-25-23(27-19-24(2,3)29-14-16-31-17-15-29)26-12-7-10-22(30)28-13-11-20-8-5-6-9-21(20)18-28/h5-6,8-9H,4,7,10-19H2,1-3H3,(H2,25,26,27)
InChIKeyYQHUXSJFZHEWKZ-UHFFFAOYSA-N
MW429.61 g/mol
LogP2.02
Rot. Bonds8

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

1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (PubChem CID 111830273) has the molecular formula C24H39N5O2 and a molecular weight of 429.61 g/mol. Its IUPAC name is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
PubChem CID111830273
Molecular FormulaC24H39N5O2
Molecular Weight429.61 g/mol
Exact Mass429.31
IUPAC Name1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCCCC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C24H39N5O2/c1-4-25-23(27-19-24(2,3)29-14-16-31-17-15-29)26-12-7-10-22(30)28-13-11-20-8-5-6-9-21(20)18-28/h5-6,8-9H,4,7,10-19H2,1-3H3,(H2,25,26,27)
InChIKeyYQHUXSJFZHEWKZ-UHFFFAOYSA-N
XLogP2.02
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.61
LogP ≤ 52.02
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'}

Analyze 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313405
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420313
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111315446
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-phenylpropyl)guanidine
CID 111830795
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-ethyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
CID 111642701
tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887607
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410616
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111314856
1-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-3-ethyl-2-propylguanidine
CID 111558665
2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111314573
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111825929
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111943991

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine (CID 111830273) is 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)(C)N1CCOCC1)NCCCC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is YQHUXSJFZHEWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N5O2/c1-4-25-23(27-19-24(2,3)29-14-16-31-17-15-29)26-12-7-10-22(30)28-13-11-20-8-5-6-9-21(20)18-28/h5-6,8-9H,4,7,10-19H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine?
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 429.61 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 4 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-methyl-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111830273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).