2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H28IN5O2 — CID 111365010

IUPAC2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C17H27N5O2.HI/c1-5-18-17(20-12-16(24)22(3)4)19-11-10-14-6-8-15(9-7-14)21-13(2)23;/h6-9H,5,10-12H2,1-4H3,(H,21,23)(H2,18,19,20);1H
InChIKeyQABAIEFAVJGBIM-UHFFFAOYSA-N
MW461.35 g/mol
LogP1.45
Rot. Bonds7

About 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365010) has the molecular formula C17H28IN5O2 and a molecular weight of 461.35 g/mol. Its IUPAC name is 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365010
Molecular FormulaC17H28IN5O2
Molecular Weight461.35 g/mol
Exact Mass461.13
IUPAC Name2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)C)NCCc1ccc(NC(C)=O)cc1.I
InChIInChI=1S/C17H27N5O2.HI/c1-5-18-17(20-12-16(24)22(3)4)19-11-10-14-6-8-15(9-7-14)21-13(2)23;/h6-9H,5,10-12H2,1-4H3,(H,21,23)(H2,18,19,20);1H
InChIKeyQABAIEFAVJGBIM-UHFFFAOYSA-N
XLogP1.45
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.35
LogP ≤ 51.45
H-Bond Donors ≤ 53
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-[2-(4-methylphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111601739
N-[4-[2-[(N-ethyl-N'-propylcarbamimidoyl)amino]ethyl]phenyl]acetamide;hydroiodide
CID 111227674
2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 111384299
N-[4-[2-[[ethylamino-(2-phenylethylamino)methylidene]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111136364
N-[4-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111928733
2-[[ethylamino-[2-(3-fluorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364792
N-[4-[2-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111199705
2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365869
N-[4-[2-[[N'-(4-ethoxybutyl)-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111944142
N-[4-[2-[[N-ethyl-N'-(2-methylsulfanylethyl)carbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111344979
N-[4-[2-[[N'-[2-[di(propan-2-yl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide
CID 111248291
N-[4-[2-[[N'-[3-[di(propan-2-yl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111692085

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365010) is 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCCc1ccc(NC(C)=O)cc1.I.
What is the InChIKey of 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is QABAIEFAVJGBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O2.HI/c1-5-18-17(20-12-16(24)22(3)4)19-11-10-14-6-8-15(9-7-14)21-13(2)23;/h6-9H,5,10-12H2,1-4H3,(H,21,23)(H2,18,19,20);1H.
What are the key properties of 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 461.35 g/mol, XLogP of 1.45, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-acetamidophenyl)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).