2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H38IN5O3 — CID 110039616

IUPAC2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCOC)CC1.I
InChIInChI=1S/C19H37N5O3.HI/c1-6-15(7-2)18(26)24-11-8-16(9-12-24)22-19(20-10-13-27-5)21-14-17(25)23(3)4;/h15-16H,6-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyNJYBBIPVNVKVSZ-UHFFFAOYSA-N
MW511.45 g/mol
LogP1.30
Rot. Bonds9

About 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110039616) has the molecular formula C19H38IN5O3 and a molecular weight of 511.45 g/mol. Its IUPAC name is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID110039616
Molecular FormulaC19H38IN5O3
Molecular Weight511.45 g/mol
Exact Mass511.20
IUPAC Name2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCOC)CC1.I
InChIInChI=1S/C19H37N5O3.HI/c1-6-15(7-2)18(26)24-11-8-16(9-12-24)22-19(20-10-13-27-5)21-14-17(25)23(3)4;/h15-16H,6-14H2,1-5H3,(H2,20,21,22);1H
InChIKeyNJYBBIPVNVKVSZ-UHFFFAOYSA-N
XLogP1.30
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.45
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

Analyze 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide with MolForge

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Related Compounds

2-[[(2-methoxyethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110035426
2-[[(2-methoxyethylamino)-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035427
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671031
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111671032
2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671051
2-[[ethylamino-[(4-methyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111671052
2-[[ethylamino-[(3-ethyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 111671061
2-[[ethylamino-[(3-ethyl-2-morpholin-4-ylpentyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111671062
2-[[N-[1-(2-ethylbutanoyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112051673
2-[[N-[1-(2-ethylbutanoyl)piperidin-4-yl]-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112051674
2-[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 112051691
2-[[ethylamino-[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 112051692

Frequently Asked Questions

What is the IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110039616) is 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(CC)C(=O)N1CCC(N/C(=N/CC(=O)N(C)C)NCCOC)CC1.I.
What is the InChIKey of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NJYBBIPVNVKVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O3.HI/c1-6-15(7-2)18(26)24-11-8-16(9-12-24)22-19(20-10-13-27-5)21-14-17(25)23(3)4;/h15-16H,6-14H2,1-5H3,(H2,20,21,22);1H.
What are the key properties of 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 511.45 g/mol, XLogP of 1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[[1-(2-ethylbutanoyl)piperidin-4-yl]amino]-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110039616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).