2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H27ClIN5O2 — CID 110036416

IUPAC2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccc(Cl)nc1)NCC1CCCO1.I
InChIInChI=1S/C17H26ClN5O2.HI/c1-23(2)16(24)12-22-17(21-11-14-4-3-9-25-14)19-8-7-13-5-6-15(18)20-10-13;/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H2,19,21,22);1H
InChIKeyRVKWZBQVTXDBSS-UHFFFAOYSA-N
MW495.79 g/mol
LogP1.70
Rot. Bonds7

About 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110036416) has the molecular formula C17H27ClIN5O2 and a molecular weight of 495.79 g/mol. Its IUPAC name is 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110036416
Molecular FormulaC17H27ClIN5O2
Molecular Weight495.79 g/mol
Exact Mass495.09
IUPAC Name2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(/NCCc1ccc(Cl)nc1)NCC1CCCO1.I
InChIInChI=1S/C17H26ClN5O2.HI/c1-23(2)16(24)12-22-17(21-11-14-4-3-9-25-14)19-8-7-13-5-6-15(18)20-10-13;/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H2,19,21,22);1H
InChIKeyRVKWZBQVTXDBSS-UHFFFAOYSA-N
XLogP1.70
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.79
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036418
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-phenylethylamino)methylidene]amino]acetamide
CID 111538345
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033496
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035462
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[3-(4-propan-2-ylphenyl)propylamino]methylidene]amino]acetamide;hydroiodide
CID 111979706
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-pyridin-2-ylethylamino)methylidene]amino]acetamide
CID 111139967
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-(2-thiophen-2-ylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111651221
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033973
2-[[[2-(4-fluoro-2-methylphenyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044970
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(3-phenylpropylamino)methylidene]amino]acetamide
CID 111903609
N,N-dimethyl-2-[[[2-(oxan-2-yl)ethylamino]-(oxan-2-ylmethylamino)methylidene]amino]acetamide;hydroiodide
CID 110034808
N,N-dimethyl-2-[[(oxolan-2-ylmethylamino)-[2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]methylidene]amino]acetamide
CID 110036489

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110036416) is 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(/NCCc1ccc(Cl)nc1)NCC1CCCO1.I.
What is the InChIKey of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is RVKWZBQVTXDBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClN5O2.HI/c1-23(2)16(24)12-22-17(21-11-14-4-3-9-25-14)19-8-7-13-5-6-15(18)20-10-13;/h5-6,10,14H,3-4,7-9,11-12H2,1-2H3,(H2,19,21,22);1H.
What are the key properties of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 495.79 g/mol, XLogP of 1.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110036416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).