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

C19H26N4O — CID 136921116

IUPAC2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCC(=O)N1CCc2ccccc2C1)NCC
InChIInChI=1S/C19H26N4O/c1-3-12-21-19(20-4-2)22-13-7-10-18(24)23-14-11-16-8-5-6-9-17(16)15-23/h1,5-6,8-9H,4,7,10-15H2,2H3,(H2,20,21,22)
InChIKeyMUOADNODVFEUEU-UHFFFAOYSA-N
MW326.44 g/mol
LogP1.54
Rot. Bonds6

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

2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine (PubChem CID 136921116) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine.

Molecular Properties

Compound Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
PubChem CID136921116
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
SMILESC#CCN/C(=N/CCCC(=O)N1CCc2ccccc2C1)NCC
InChIInChI=1S/C19H26N4O/c1-3-12-21-19(20-4-2)22-13-7-10-18(24)23-14-11-16-8-5-6-9-17(16)15-23/h1,5-6,8-9H,4,7,10-15H2,2H3,(H2,20,21,22)
InChIKeyMUOADNODVFEUEU-UHFFFAOYSA-N
XLogP1.54
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 51.54
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine
CID 136920422
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
2-[4-(2,3-dihydroindol-1-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136920425
2-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 136923819
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-methoxyethyl)guanidine;hydroiodide
CID 111825929
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111828401
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111829192
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111827994
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-[2-(1H-indol-3-yl)ethyl]guanidine
CID 111826703
1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-3-ethylguanidine
CID 111831617
2-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111558838

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine?
The IUPAC name of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine (CID 136921116) is 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine.
What is the SMILES notation for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine?
The canonical SMILES for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine is C#CCN/C(=N/CCCC(=O)N1CCc2ccccc2C1)NCC.
What is the InChIKey of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine?
The InChIKey is MUOADNODVFEUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O/c1-3-12-21-19(20-4-2)22-13-7-10-18(24)23-14-11-16-8-5-6-9-17(16)15-23/h1,5-6,8-9H,4,7,10-15H2,2H3,(H2,20,21,22).
What are the key properties of 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine?
2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine has a molecular weight of 326.44 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-1-ethyl-3-prop-2-ynylguanidine is sourced from PubChem (CID 136921116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).