2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide

C21H32F3N5O2 — CID 111997655

IUPAC2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C21H32F3N5O2/c1-3-26-20(27-11-16-6-5-7-18(10-16)31-14-19(25)30)29-9-8-17(13-29)12-28(4-2)15-21(22,23)24/h5-7,10,17H,3-4,8-9,11-15H2,1-2H3,(H2,25,30)(H,26,27)
InChIKeyMRSJHNINJGDJDP-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.22
Rot. Bonds10

About 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide

2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide (PubChem CID 111997655) has the molecular formula C21H32F3N5O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
PubChem CID111997655
Molecular FormulaC21H32F3N5O2
Molecular Weight443.51 g/mol
Exact Mass443.25
IUPAC Name2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
SMILESCCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C21H32F3N5O2/c1-3-26-20(27-11-16-6-5-7-18(10-16)31-14-19(25)30)29-9-8-17(13-29)12-28(4-2)15-21(22,23)24/h5-7,10,17H,3-4,8-9,11-15H2,1-2H3,(H2,25,30)(H,26,27)
InChIKeyMRSJHNINJGDJDP-UHFFFAOYSA-N
XLogP2.22
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.22
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'}

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Related Compounds

2-[3-[[[[3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111997329
tert-butyl N-[1-[N'-[[3-(2-amino-2-oxoethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111994132
2-[3-[[[(3-benzylpyrrolidin-1-yl)-(ethylamino)methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111724971
2-[3-[[[ethylamino-[3-(2-methylpropyl)pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 111734371
N'-[(3-ethoxyphenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736975
2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110042138
2-[3-[[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 111983865
2-[3-[[[2-azaspiro[4.4]nonan-2-yl(ethylamino)methylidene]amino]methyl]phenoxy]acetamide
CID 111995709
2-[3-[[[ethylamino-(4-pyrimidin-2-ylpiperazin-1-yl)methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983900
2-[3-[[[ethylamino-[4-(2-fluorophenyl)piperazin-1-yl]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111983734
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996711
2-[3-[[[ethylamino-[4-(oxan-2-ylmethoxy)piperidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 109448023

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
The IUPAC name of 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide (CID 111997655) is 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
The canonical SMILES for 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide is CCN/C(=N\Cc1cccc(OCC(N)=O)c1)N1CCC(CN(CC)CC(F)(F)F)C1.
What is the InChIKey of 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
The InChIKey is MRSJHNINJGDJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O2/c1-3-26-20(27-11-16-6-5-7-18(10-16)31-14-19(25)30)29-9-8-17(13-29)12-28(4-2)15-21(22,23)24/h5-7,10,17H,3-4,8-9,11-15H2,1-2H3,(H2,25,30)(H,26,27).
What are the key properties of 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide?
2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide has a molecular weight of 443.51 g/mol, XLogP of 2.22, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide is sourced from PubChem (CID 111997655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).