2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine

C17H28N4 — CID 111123883

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCN1CCc2ccccc2C1)NC(C)C
InChIInChI=1S/C17H28N4/c1-4-18-17(20-14(2)3)19-10-12-21-11-9-15-7-5-6-8-16(15)13-21/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20)
InChIKeyYAKFDFSVIOHYHY-UHFFFAOYSA-N
MW288.44 g/mol
LogP2.01
Rot. Bonds5

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine (PubChem CID 111123883) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine
PubChem CID111123883
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine
SMILESCCN/C(=N\CCN1CCc2ccccc2C1)NC(C)C
InChIInChI=1S/C17H28N4/c1-4-18-17(20-14(2)3)19-10-12-21-11-9-15-7-5-6-8-16(15)13-21/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20)
InChIKeyYAKFDFSVIOHYHY-UHFFFAOYSA-N
XLogP2.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318761
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 110939681
2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111236843
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-propan-2-ylguanidine
CID 111827369
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001222
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-ethoxybutyl)-3-ethylguanidine
CID 111943965
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111904469
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111017367
tert-butyl N-[2-[[N'-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111884051
1-ethyl-3-propan-2-yl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine
CID 111124903
1-[5-(diethylamino)pentan-2-yl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-3-ethylguanidine
CID 110997705
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutyl]-1,3-diethylguanidine
CID 110927619

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine (CID 111123883) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine is CCN/C(=N\CCN1CCc2ccccc2C1)NC(C)C.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
The InChIKey is YAKFDFSVIOHYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-4-18-17(20-14(2)3)19-10-12-21-11-9-15-7-5-6-8-16(15)13-21/h5-8,14H,4,9-13H2,1-3H3,(H2,18,19,20).
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine has a molecular weight of 288.44 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-1-ethyl-3-propan-2-ylguanidine is sourced from PubChem (CID 111123883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).