2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

C17H33F3IN5O2 — CID 111671031

IUPAC2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-5-21-16(23-11-15(26)24(4)12-17(18,19)20)22-10-14(13(2)3)25-6-8-27-9-7-25;/h13-14H,5-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyHUIVOWYNSBRXKF-UHFFFAOYSA-N
MW523.38 g/mol
LogP1.54
Rot. Bonds8

About 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide

2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (PubChem CID 111671031) has the molecular formula C17H33F3IN5O2 and a molecular weight of 523.38 g/mol. Its IUPAC name is 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
PubChem CID111671031
Molecular FormulaC17H33F3IN5O2
Molecular Weight523.38 g/mol
Exact Mass523.16
IUPAC Name2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCC(C(C)C)N1CCOCC1.I
InChIInChI=1S/C17H32F3N5O2.HI/c1-5-21-16(23-11-15(26)24(4)12-17(18,19)20)22-10-14(13(2)3)25-6-8-27-9-7-25;/h13-14H,5-12H2,1-4H3,(H2,21,22,23);1H
InChIKeyHUIVOWYNSBRXKF-UHFFFAOYSA-N
XLogP1.54
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-ethyl-N'-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376328
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109376456
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide
CID 109376457
2-[[(2-methoxyethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 109376478
2-[[(2-methoxyethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 109376479
N-(2-methoxyethyl)-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 109376560
N-(2-methoxyethyl)-2-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]acetamide
CID 109376561
N'-methyl-N-[2-(3-methylbutoxy)ethyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376594
N'-methyl-N-(3-methyl-2-morpholin-4-ylbutyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376604
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109377248
2-[[ethylamino-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 109377249
N,N-dimethyl-2-[[(oxolan-3-ylmethylamino)-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 109378111

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide (CID 111671031) is 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)NCC(C(C)C)N1CCOCC1.I.
What is the InChIKey of 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
The InChIKey is HUIVOWYNSBRXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2.HI/c1-5-21-16(23-11-15(26)24(4)12-17(18,19)20)22-10-14(13(2)3)25-6-8-27-9-7-25;/h13-14H,5-12H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide?
2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide has a molecular weight of 523.38 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[(3-methyl-2-morpholin-4-ylbutyl)amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide is sourced from PubChem (CID 111671031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).