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

C22H29IN4O — CID 111243554

IUPAC1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C22H28N4O.HI/c1-3-23-22(24-14-18-10-8-17(2)9-11-18)25-15-21(27)26-13-12-19-6-4-5-7-20(19)16-26;/h4-11H,3,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyFDDHPHIEYHUPEN-UHFFFAOYSA-N
MW492.41 g/mol
LogP3.25
Rot. Bonds5

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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111243554) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111243554
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1)NCC(=O)N1CCc2ccccc2C1.I
InChIInChI=1S/C22H28N4O.HI/c1-3-23-22(24-14-18-10-8-17(2)9-11-18)25-15-21(27)26-13-12-19-6-4-5-7-20(19)16-26;/h4-11H,3,12-16H2,1-2H3,(H2,23,24,25);1H
InChIKeyFDDHPHIEYHUPEN-UHFFFAOYSA-N
XLogP3.25
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 53.25
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[[[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]-(ethylamino)methylidene]amino]methyl]-N,N-dimethylbenzamide
CID 111875409
2-[(2-chlorophenyl)methyl]-1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethylguanidine;hydroiodide
CID 111175540
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111264625
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1,3-diethylguanidine;hydroiodide
CID 110930588
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111215625
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111374132
2-[[4-(2,3-dihydroindol-1-ylmethyl)phenyl]methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929048
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111900942
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180855
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine
CID 111181981
1-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111828629
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111850432

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111243554) is 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1)NCC(=O)N1CCc2ccccc2C1.I.
What is the InChIKey of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is FDDHPHIEYHUPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-3-23-22(24-14-18-10-8-17(2)9-11-18)25-15-21(27)26-13-12-19-6-4-5-7-20(19)16-26;/h4-11H,3,12-16H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-ethyl-2-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111243554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).