N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

C21H33IN4O — CID 110946975

IUPACN-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H32N4O.HI/c1-3-22-21(25-14-11-18-8-4-5-9-19(18)16-25)23-12-10-20(26)24-13-6-7-17(2)15-24;/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,22,23);1H
InChIKeyRWXQUYBYJRLJMO-UHFFFAOYSA-N
MW484.43 g/mol
LogP3.28
Rot. Bonds4

About N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide

N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (PubChem CID 110946975) has the molecular formula C21H33IN4O and a molecular weight of 484.43 g/mol. Its IUPAC name is N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
PubChem CID110946975
Molecular FormulaC21H33IN4O
Molecular Weight484.43 g/mol
Exact Mass484.17
IUPAC NameN-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CCc2ccccc2C1.I
InChIInChI=1S/C21H32N4O.HI/c1-3-22-21(25-14-11-18-8-4-5-9-19(18)16-25)23-12-10-20(26)24-13-6-7-17(2)15-24;/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,22,23);1H
InChIKeyRWXQUYBYJRLJMO-UHFFFAOYSA-N
XLogP3.28
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.43
LogP ≤ 53.28
H-Bond Donors ≤ 51
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

N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109443764
3-[[3,4-dihydro-1H-isoquinolin-2-yl(ethylamino)methylidene]amino]-N-propylpropanamide
CID 110947716
N-ethyl-N'-(2-oxo-2-piperidin-1-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946602
N-ethyl-4-(2-methoxyphenyl)-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]piperazine-1-carboximidamide;hydroiodide
CID 111133950
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207259
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-ethyl-4-methylpiperidine-1-carboximidamide
CID 111209985
N'-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-3-oxopropyl]-N-ethyl-3,5-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111153894
N'-[4-(1,3-dihydroisoindol-2-yl)-4-oxobutyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide;hydroiodide
CID 109444286
N-ethyl-N'-[2-[ethyl(methyl)amino]ethyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110946687
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525862
N'-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]-N,2-diethylthiomorpholine-4-carboximidamide
CID 109486984
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 110946548

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide (CID 110946975) is N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is CCN/C(=N\CCC(=O)N1CCCC(C)C1)N1CCc2ccccc2C1.I.
What is the InChIKey of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
The InChIKey is RWXQUYBYJRLJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O.HI/c1-3-22-21(25-14-11-18-8-4-5-9-19(18)16-25)23-12-10-20(26)24-13-6-7-17(2)15-24;/h4-5,8-9,17H,3,6-7,10-16H2,1-2H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide?
N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide has a molecular weight of 484.43 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide is sourced from PubChem (CID 110946975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).