2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

C21H34IN5O — CID 111415278

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCN1CCCCC1.I
InChIInChI=1S/C21H33N5O.HI/c1-2-22-21(23-11-15-25-12-6-3-7-13-25)24-16-20(27)26-14-10-18-8-4-5-9-19(18)17-26;/h4-5,8-9H,2-3,6-7,10-17H2,1H3,(H2,22,23,24);1H
InChIKeyAAMWYKCZXGELTR-UHFFFAOYSA-N
MW499.44 g/mol
LogP2.23
Rot. Bonds6

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111415278) has the molecular formula C21H34IN5O and a molecular weight of 499.44 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111415278
Molecular FormulaC21H34IN5O
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCN1CCCCC1.I
InChIInChI=1S/C21H33N5O.HI/c1-2-22-21(23-11-15-25-12-6-3-7-13-25)24-16-20(27)26-14-10-18-8-4-5-9-19(18)17-26;/h4-5,8-9H,2-3,6-7,10-17H2,1H3,(H2,22,23,24);1H
InChIKeyAAMWYKCZXGELTR-UHFFFAOYSA-N
XLogP2.23
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198573
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472467
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180855
tert-butyl N-[2-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]ethyl]carbamate
CID 111885633
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111019118
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111970959
tert-butyl N-[3-[[N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887607
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111171242
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
1-[3-(azepan-1-yl)propyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-methylguanidine;hydroiodide
CID 111830546

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111415278) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCc2ccccc2C1)NCCN1CCCCC1.I.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is AAMWYKCZXGELTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.HI/c1-2-22-21(23-11-15-25-12-6-3-7-13-25)24-16-20(27)26-14-10-18-8-4-5-9-19(18)17-26;/h4-5,8-9H,2-3,6-7,10-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 499.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111415278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).