2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H32IN5O — CID 111365334

IUPAC2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC(C)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H31N5O.HI/c1-5-20-19(22-13-18(25)23(3)4)21-12-15(2)24-11-10-16-8-6-7-9-17(16)14-24;/h6-9,15H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyKZRGZCOICLYMST-UHFFFAOYSA-N
MW473.40 g/mol
LogP1.69
Rot. Bonds6

About 2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365334) has the molecular formula C19H32IN5O and a molecular weight of 473.40 g/mol. Its IUPAC name is 2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365334
Molecular FormulaC19H32IN5O
Molecular Weight473.40 g/mol
Exact Mass473.17
IUPAC Name2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCC(C)N1CCc2ccccc2C1.I
InChIInChI=1S/C19H31N5O.HI/c1-5-20-19(22-13-18(25)23(3)4)21-12-15(2)24-11-10-16-8-6-7-9-17(16)14-24;/h6-9,15H,5,10-14H2,1-4H3,(H2,20,21,22);1H
InChIKeyKZRGZCOICLYMST-UHFFFAOYSA-N
XLogP1.69
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.40
LogP ≤ 51.69
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

1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928769
2-[[ethylamino-[2-(4-ethylpiperazin-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363830
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111671609
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methylpropyl)guanidine
CID 111180855
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-methylpropanamide
CID 47163208
2-[[ethylamino-[2-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364538
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(2-ethoxyethyl)-3-ethylguanidine;hydroiodide
CID 111894922
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)-3-methylbutyl]-1,3-diethylguanidine
CID 110927619
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]cyclopropanecarboxamide
CID 47163209
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-hydroxy-2-phenylacetamide
CID 111464478
ethyl 4-[N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-N'-methylcarbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111162829

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365334) is 2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCC(C)N1CCc2ccccc2C1.I.
What is the InChIKey of 2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is KZRGZCOICLYMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N5O.HI/c1-5-20-19(22-13-18(25)23(3)4)21-12-15(2)24-11-10-16-8-6-7-9-17(16)14-24;/h6-9,15H,5,10-14H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 473.40 g/mol, XLogP of 1.69, 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)propylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).