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

C20H27ClIN5O — CID 110035462

IUPAC2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)NCCc1ccc(Cl)nc1.I
InChIInChI=1S/C20H26ClN5O.HI/c1-26(2)19(27)15-25-20(22-12-10-16-6-4-3-5-7-16)23-13-11-17-8-9-18(21)24-14-17;/h3-9,14H,10-13,15H2,1-2H3,(H2,22,23,25);1H
InChIKeyUXSRYKBZXZLXQQ-UHFFFAOYSA-N
MW515.83 g/mol
LogP2.76
Rot. Bonds8

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

2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035462) has the molecular formula C20H27ClIN5O and a molecular weight of 515.83 g/mol. Its IUPAC name is 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110035462
Molecular FormulaC20H27ClIN5O
Molecular Weight515.83 g/mol
Exact Mass515.09
IUPAC Name2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCN(C)C(=O)C/N=C(\NCCc1ccccc1)NCCc1ccc(Cl)nc1.I
InChIInChI=1S/C20H26ClN5O.HI/c1-26(2)19(27)15-25-20(22-12-10-16-6-4-3-5-7-16)23-13-11-17-8-9-18(21)24-14-17;/h3-9,14H,10-13,15H2,1-2H3,(H2,22,23,25);1H
InChIKeyUXSRYKBZXZLXQQ-UHFFFAOYSA-N
XLogP2.76
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.83
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033973
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(cyclohexylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036418
2-[[[2-(2-chlorophenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111751609
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036416
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-[(1-ethylpyrrolidin-2-yl)methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110033496
2-[[butylamino-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111136005
2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111541467
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-(2-phenylethylamino)methylidene]amino]acetamide;hydroiodide
CID 111134136
2-[[(2-ethoxyethylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751604
2-[[(3-fluoropropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110033419
2-[[(hexylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111539178
N,N-dimethyl-2-[[(2-phenylethylamino)-(prop-2-enylamino)methylidene]amino]acetamide
CID 111134445

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035462) is 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CN(C)C(=O)C/N=C(\NCCc1ccccc1)NCCc1ccc(Cl)nc1.I.
What is the InChIKey of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is UXSRYKBZXZLXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O.HI/c1-26(2)19(27)15-25-20(22-12-10-16-6-4-3-5-7-16)23-13-11-17-8-9-18(21)24-14-17;/h3-9,14H,10-13,15H2,1-2H3,(H2,22,23,25);1H.
What are the key properties of 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 515.83 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(6-chloro-3-pyridinyl)ethylamino]-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).