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

C22H29IN4O — CID 111492271

IUPAC2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCc2ccccc2C1.I
InChIInChI=1S/C22H28N4O.HI/c1-25(2)21(27)16-24-22(23-14-12-18-8-4-3-5-9-18)26-15-13-19-10-6-7-11-20(19)17-26;/h3-11H,12-17H2,1-2H3,(H,23,24);1H
InChIKeySXWPJDLSCWLEKE-UHFFFAOYSA-N
MW492.41 g/mol
LogP2.94
Rot. Bonds5

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

2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111492271) has the molecular formula C22H29IN4O and a molecular weight of 492.41 g/mol. Its IUPAC name is 2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111492271
Molecular FormulaC22H29IN4O
Molecular Weight492.41 g/mol
Exact Mass492.14
IUPAC Name2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCc2ccccc2C1.I
InChIInChI=1S/C22H28N4O.HI/c1-25(2)21(27)16-24-22(23-14-12-18-8-4-3-5-9-18)26-15-13-19-10-6-7-11-20(19)17-26;/h3-11H,12-17H2,1-2H3,(H,23,24);1H
InChIKeySXWPJDLSCWLEKE-UHFFFAOYSA-N
XLogP2.94
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 52.94
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

2-[[N-benzyl-C-(3,4-dihydro-1H-isoquinolin-2-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110947341
2-[[(3,5-dimethylpiperidin-1-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111538827
methyl 1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541543
2-[[[4-(furan-2-carbonyl)piperazin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539273
N,N-dimethyl-2-[[(2-phenylethylamino)-(4-thiophen-2-ylpiperazin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 110046572
2-[[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110046361
2-[[(2,2-dimethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110043787
2-[[(2-ethylthiomorpholin-4-yl)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110043748
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-phenylethyl)carbamimidoyl]piperidin-4-yl]-N-methylacetamide
CID 110044089
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545573
2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042468
N,N-dimethyl-2-[[[4-(morpholine-4-carbonyl)piperidin-1-yl]-(2-phenylethylamino)methylidene]amino]acetamide
CID 110038043

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111492271) is 2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccccc1)N1CCc2ccccc2C1.I.
What is the InChIKey of 2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is SXWPJDLSCWLEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O.HI/c1-25(2)21(27)16-24-22(23-14-12-18-8-4-3-5-9-18)26-15-13-19-10-6-7-11-20(19)17-26;/h3-11H,12-17H2,1-2H3,(H,23,24);1H.
What are the key properties of 2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-dihydro-1H-isoquinolin-2-yl-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111492271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).