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

C18H29IN4O2 — CID 110049219

IUPAC2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC(C)C1COc2ccccc21.I
InChIInChI=1S/C18H28N4O2.HI/c1-5-10-19-18(20-11-17(23)22(3)4)21-13(2)15-12-24-16-9-7-6-8-14(15)16;/h6-9,13,15H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyQCQNLXSTCFESFP-UHFFFAOYSA-N
MW460.36 g/mol
LogP2.20
Rot. Bonds6

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

2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049219) has the molecular formula C18H29IN4O2 and a molecular weight of 460.36 g/mol. Its IUPAC name is 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110049219
Molecular FormulaC18H29IN4O2
Molecular Weight460.36 g/mol
Exact Mass460.13
IUPAC Name2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\CC(=O)N(C)C)NC(C)C1COc2ccccc21.I
InChIInChI=1S/C18H28N4O2.HI/c1-5-10-19-18(20-11-17(23)22(3)4)21-13(2)15-12-24-16-9-7-6-8-14(15)16;/h6-9,13,15H,5,10-12H2,1-4H3,(H2,19,20,21);1H
InChIKeyQCQNLXSTCFESFP-UHFFFAOYSA-N
XLogP2.20
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.36
LogP ≤ 52.20
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

2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049195
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906815
2-[[N-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110049222
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
N,N-dimethyl-2-[[(propan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 111541269
2-[[(butan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492032
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(propylamino)methylidene]amino]acetamide;hydroiodide
CID 110037266
N,N-dimethyl-2-[[propylamino-[3-[2-(trifluoromethyl)phenyl]butan-2-ylamino]methylidene]amino]acetamide;hydroiodide
CID 110049371
N,N-dimethyl-2-[[(3-methylbutan-2-ylamino)-(propylamino)methylidene]amino]acetamide
CID 110037267
2-[[(heptan-2-ylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111769420
2-[[(3,4-dihydro-2H-chromen-4-ylamino)-(octan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111906099
1-[1-(2,3-dihydro-1-benzofuran-3-yl)ethyl]-3-(1-hydroxy-4-methylpentan-2-yl)urea
CID 109399087

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049219) is 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCN/C(=N\CC(=O)N(C)C)NC(C)C1COc2ccccc21.I.
What is the InChIKey of 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QCQNLXSTCFESFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2.HI/c1-5-10-19-18(20-11-17(23)22(3)4)21-13(2)15-12-24-16-9-7-6-8-14(15)16;/h6-9,13,15H,5,10-12H2,1-4H3,(H2,19,20,21);1H.
What are the key properties of 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 460.36 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).