2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide

C14H26F3N5O2 — CID 111914478

IUPAC2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCOC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O2/c1-3-18-13(20-8-12(23)19-5-7-24-2)21-11-4-6-22(9-11)10-14(15,16)17/h11H,3-10H2,1-2H3,(H,19,23)(H2,18,20,21)
InChIKeyIDTMYWLWRDOWPS-UHFFFAOYSA-N
MW353.39 g/mol
LogP-0.06
Rot. Bonds8

About 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide

2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide (PubChem CID 111914478) has the molecular formula C14H26F3N5O2 and a molecular weight of 353.39 g/mol. Its IUPAC name is 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide
PubChem CID111914478
Molecular FormulaC14H26F3N5O2
Molecular Weight353.39 g/mol
Exact Mass353.20
IUPAC Name2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide
SMILESCCN/C(=N\CC(=O)NCCOC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O2/c1-3-18-13(20-8-12(23)19-5-7-24-2)21-11-4-6-22(9-11)10-14(15,16)17/h11H,3-10H2,1-2H3,(H,19,23)(H2,18,20,21)
InChIKeyIDTMYWLWRDOWPS-UHFFFAOYSA-N
XLogP-0.06
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
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'}

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Related Compounds

1-(2-Methoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 60605131
1-(2-methoxyethyl)-3-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 94744591
1-(2-methoxyethyl)-3-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
CID 94744592
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
CID 109376561
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-(2-methoxyethyl)-2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 109472520
N-(2-methoxyethyl)-2-[[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]amino]acetamide
CID 109472521
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide;hydroiodide
CID 109472522
2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 109472523
2-Methyl-1-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109800553

Frequently Asked Questions

What is the IUPAC name of 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide (CID 111914478) is 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide is CCN/C(=N\CC(=O)NCCOC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide?
The InChIKey is IDTMYWLWRDOWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O2/c1-3-18-13(20-8-12(23)19-5-7-24-2)21-11-4-6-22(9-11)10-14(15,16)17/h11H,3-10H2,1-2H3,(H,19,23)(H2,18,20,21).
What are the key properties of 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide?
2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide has a molecular weight of 353.39 g/mol, XLogP of -0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 111914478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).