2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

C18H34F3N5O — CID 110042344

IUPAC2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN(CC1CCN(/C(=N/CC(=O)N(C)C)NCC(C)C)C1)CC(F)(F)F
InChIInChI=1S/C18H34F3N5O/c1-6-25(13-18(19,20)21)11-15-7-8-26(12-15)17(22-9-14(2)3)23-10-16(27)24(4)5/h14-15H,6-13H2,1-5H3,(H,22,23)
InChIKeyXNYLJHUGCKHJRY-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.88
Rot. Bonds8

About 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110042344) has the molecular formula C18H34F3N5O and a molecular weight of 393.50 g/mol. Its IUPAC name is 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
PubChem CID110042344
Molecular FormulaC18H34F3N5O
Molecular Weight393.50 g/mol
Exact Mass393.27
IUPAC Name2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
SMILESCCN(CC1CCN(/C(=N/CC(=O)N(C)C)NCC(C)C)C1)CC(F)(F)F
InChIInChI=1S/C18H34F3N5O/c1-6-25(13-18(19,20)21)11-15-7-8-26(12-15)17(22-9-14(2)3)23-10-16(27)24(4)5/h14-15H,6-13H2,1-5H3,(H,22,23)
InChIKeyXNYLJHUGCKHJRY-UHFFFAOYSA-N
XLogP1.88
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[[(2-methylpropylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide;hydroiodide
CID 110041385
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042372
N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111998214
N,N-dimethyl-2-[[(3-methylpiperidin-1-yl)-(2-methylpropylamino)methylidene]amino]acetamide
CID 110037299
2-[[[3-(diethylaminomethyl)pyrrolidin-1-yl]-(oxolan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042172
2-[1-[N'-[2-(dimethylamino)-2-oxoethyl]-N-(2-methylpropyl)carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044466
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide
CID 111996681
N,N-dimethyl-2-[[(2-methylprop-2-enylamino)-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]acetamide
CID 111734965
N,N-dimethyl-2-[[(3-methyl-4-phenylpiperidin-1-yl)-(2-methylpropylamino)methylidene]amino]acetamide
CID 110044323
2-[[ethylamino-(3-pentan-3-ylpyrrolidin-1-yl)methylidene]amino]-N,N-dimethylacetamide
CID 111744031
4-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119896806
2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110042138

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110042344) is 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is CCN(CC1CCN(/C(=N/CC(=O)N(C)C)NCC(C)C)C1)CC(F)(F)F.
What is the InChIKey of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is XNYLJHUGCKHJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O/c1-6-25(13-18(19,20)21)11-15-7-8-26(12-15)17(22-9-14(2)3)23-10-16(27)24(4)5/h14-15H,6-13H2,1-5H3,(H,22,23).
What are the key properties of 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide?
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 393.50 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).