1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

C21H30N4S — CID 111704032

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCc2ccccc2C1)NCC(C)c1ccsc1
InChIInChI=1S/C21H30N4S/c1-17(20-9-13-26-16-20)14-24-21(22-2)23-10-5-11-25-12-8-18-6-3-4-7-19(18)15-25/h3-4,6-7,9,13,16-17H,5,8,10-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyCNELIATVWPZHQN-UHFFFAOYSA-N
MW370.57 g/mol
LogP3.46
Rot. Bonds7

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (PubChem CID 111704032) has the molecular formula C21H30N4S and a molecular weight of 370.57 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
PubChem CID111704032
Molecular FormulaC21H30N4S
Molecular Weight370.57 g/mol
Exact Mass370.22
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
SMILESC/N=C(/NCCCN1CCc2ccccc2C1)NCC(C)c1ccsc1
InChIInChI=1S/C21H30N4S/c1-17(20-9-13-26-16-20)14-24-21(22-2)23-10-5-11-25-12-8-18-6-3-4-7-19(18)15-25/h3-4,6-7,9,13,16-17H,5,8,10-12,14-15H2,1-2H3,(H2,22,23,24)
InChIKeyCNELIATVWPZHQN-UHFFFAOYSA-N
XLogP3.46
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.57
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-(3-pyrrolidin-1-ylpropyl)-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703653
1-butyl-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703317
1-[3-[[N'-methyl-N-(2-thiophen-3-ylpropyl)carbamimidoyl]amino]propyl]piperidine-3-carboxamide
CID 111703990
1-(cyclopropylmethyl)-3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylguanidine
CID 111868268
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-(2-phenylpropyl)guanidine;hydroiodide
CID 111342762
2-methyl-1-[3-methyl-2-(4-methylpiperazin-1-yl)butyl]-3-(2-thiophen-3-ylpropyl)guanidine
CID 111704681
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-2-methyl-3-(2-phenylpropyl)guanidine
CID 111343309
2-methyl-1-[3-(4-methylpyrazol-1-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702773
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(4-ethoxybutyl)-2-methylguanidine
CID 111944343
2-methyl-1-[3-(1-methylpyrazol-4-yl)propyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703951
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111702765
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine
CID 111703358

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine (CID 111704032) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is C/N=C(/NCCCN1CCc2ccccc2C1)NCC(C)c1ccsc1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
The InChIKey is CNELIATVWPZHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4S/c1-17(20-9-13-26-16-20)14-24-21(22-2)23-10-5-11-25-12-8-18-6-3-4-7-19(18)15-25/h3-4,6-7,9,13,16-17H,5,8,10-12,14-15H2,1-2H3,(H2,22,23,24).
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine has a molecular weight of 370.57 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methyl-3-(2-thiophen-3-ylpropyl)guanidine is sourced from PubChem (CID 111704032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).