2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

C20H31IN4O — CID 109497151

IUPAC2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC(=O)N1CCc2ccccc2C1)NCC.I
InChIInChI=1S/C20H30N4O.HI/c1-4-6-9-13-23(3)20(21-5-2)22-15-19(25)24-14-12-17-10-7-8-11-18(17)16-24;/h4,7-8,10-11H,1,5-6,9,12-16H2,2-3H3,(H,21,22);1H
InChIKeyKFQQOBOKJSFUAG-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.05
Rot. Bonds7

About 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide

2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (PubChem CID 109497151) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
PubChem CID109497151
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC Name2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide
SMILESC=CCCCN(C)/C(=N/CC(=O)N1CCc2ccccc2C1)NCC.I
InChIInChI=1S/C20H30N4O.HI/c1-4-6-9-13-23(3)20(21-5-2)22-15-19(25)24-14-12-17-10-7-8-11-18(17)16-24;/h4,7-8,10-11H,1,5-6,9,12-16H2,2-3H3,(H,21,22);1H
InChIKeyKFQQOBOKJSFUAG-UHFFFAOYSA-N
XLogP3.05
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.05
H-Bond Donors ≤ 51
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-hept-6-enyl-1,2-dimethylguanidine;hydroiodide
CID 109483492
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271384
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
1-butyl-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine
CID 111158625
1-butyl-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,2-dimethylguanidine
CID 111158337
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455565
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111209985
N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110947309
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432
1-[5-(diethylamino)pentan-2-yl]-2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 110999458
1-[(2-chlorophenyl)methyl]-2-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 111294860

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide (CID 109497151) is 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is C=CCCCN(C)/C(=N/CC(=O)N1CCc2ccccc2C1)NCC.I.
What is the InChIKey of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
The InChIKey is KFQQOBOKJSFUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-4-6-9-13-23(3)20(21-5-2)22-15-19(25)24-14-12-17-10-7-8-11-18(17)16-24;/h4,7-8,10-11H,1,5-6,9,12-16H2,2-3H3,(H,21,22);1H.
What are the key properties of 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide?
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 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)-2-oxoethyl]-3-ethyl-1-methyl-1-pent-4-enylguanidine;hydroiodide is sourced from PubChem (CID 109497151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).