N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide

C20H33IN4O2 — CID 110048544

IUPACN,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCc2cc(OCCC)ccc2C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-10-21-20(22-14-19(25)23(3)4)24-11-9-16-13-18(26-12-6-2)8-7-17(16)15-24;/h7-8,13H,5-6,9-12,14-15H2,1-4H3,(H,21,22);1H
InChIKeyWTKCZHGEZBQRAY-UHFFFAOYSA-N
MW488.41 g/mol
LogP2.90
Rot. Bonds7

About N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 110048544) has the molecular formula C20H33IN4O2 and a molecular weight of 488.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide
PubChem CID110048544
Molecular FormulaC20H33IN4O2
Molecular Weight488.41 g/mol
Exact Mass488.16
IUPAC NameN,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)N1CCc2cc(OCCC)ccc2C1.I
InChIInChI=1S/C20H32N4O2.HI/c1-5-10-21-20(22-14-19(25)23(3)4)24-11-9-16-13-18(26-12-6-2)8-7-17(16)15-24;/h7-8,13H,5-6,9-12,14-15H2,1-4H3,(H,21,22);1H
InChIKeyWTKCZHGEZBQRAY-UHFFFAOYSA-N
XLogP2.90
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
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-[[ethylamino-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)methylidene]amino]-N,N-dimethylacetamide
CID 110048543
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111492271
N,N-dimethyl-2-[[[4-(2-phenoxyethyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide
CID 110038095
2-amino-1-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 86814768
N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)-6-propoxy-3,4-dihydro-1H-isoquinoline-2-carboximidamide;hydroiodide
CID 110060565
2-[[(4-benzylpiperazin-1-yl)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111493284
N,N-dimethyl-2-[[propylamino-(4-pyridin-2-ylpiperazin-1-yl)methylidene]amino]acetamide
CID 110037519
3-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111269484
2-[[[4-(cyclopentylmethoxy)piperidin-1-yl]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043470
2-[[(3-ethoxypropylamino)-[4-(4-methoxyphenyl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111242744
N,N-dimethyl-2-[[[4-(2-propan-2-yloxyethylsulfonyl)piperazin-1-yl]-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110044596
N-[2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]methanesulfonamide
CID 75431193

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide (CID 110048544) is N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)N1CCc2cc(OCCC)ccc2C1.I.
What is the InChIKey of N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide?
The InChIKey is WTKCZHGEZBQRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2.HI/c1-5-10-21-20(22-14-19(25)23(3)4)24-11-9-16-13-18(26-12-6-2)8-7-17(16)15-24;/h7-8,13H,5-6,9-12,14-15H2,1-4H3,(H,21,22);1H.
What are the key properties of N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide?
N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 488.41 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(propylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 110048544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).