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

C19H29IN4O2 — CID 111378156

IUPAC2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C19H28N4O2.HI/c1-5-6-11-20-19(21-13-18(24)23(3)4)22-14(2)17-12-15-9-7-8-10-16(15)25-17;/h7-10,12,14H,5-6,11,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyLBFLQGYTVJLVSV-UHFFFAOYSA-N
MW472.37 g/mol
LogP3.54
Rot. Bonds7

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

2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111378156) has the molecular formula C19H29IN4O2 and a molecular weight of 472.37 g/mol. Its IUPAC name is 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111378156
Molecular FormulaC19H29IN4O2
Molecular Weight472.37 g/mol
Exact Mass472.13
IUPAC Name2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCCN/C(=N\CC(=O)N(C)C)NC(C)c1cc2ccccc2o1.I
InChIInChI=1S/C19H28N4O2.HI/c1-5-6-11-20-19(21-13-18(24)23(3)4)22-14(2)17-12-15-9-7-8-10-16(15)25-17;/h7-10,12,14H,5-6,11,13H2,1-4H3,(H2,20,21,22);1H
InChIKeyLBFLQGYTVJLVSV-UHFFFAOYSA-N
XLogP3.54
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.37
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-benzofuran-2-yl)ethylamino]-(cyclopropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 119133281
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(ethylamino)methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501435
N-[1-(1-benzofuran-2-yl)ethyl]pentanamide
CID 78811344
2-[[butylamino-[1-(3,4-difluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111324190
N,N-dimethyl-2-[[(1-phenylethylamino)-(propylamino)methylidene]amino]acetamide
CID 111492430
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-[(4-methoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038287
2-[[butylamino-[1-(3-pyrrolidin-1-ylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045544
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[1-(5-methylfuran-2-yl)ethylamino]methylidene]amino]acetamide;hydroiodide
CID 111366460
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
4-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111378096
2-[[butylamino-(4-methylpentylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364190
2-[[N-[1-(1-benzofuran-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501433

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111378156) is 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCCCN/C(=N\CC(=O)N(C)C)NC(C)c1cc2ccccc2o1.I.
What is the InChIKey of 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is LBFLQGYTVJLVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2.HI/c1-5-6-11-20-19(21-13-18(24)23(3)4)22-14(2)17-12-15-9-7-8-10-16(15)25-17;/h7-10,12,14H,5-6,11,13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 472.37 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[1-(1-benzofuran-2-yl)ethylamino]-(butylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111378156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).