3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide

C21H32F3N5O — CID 111922955

IUPAC3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H32F3N5O/c1-4-25-20(26-11-9-19(30)27-15(2)3)28-18-10-12-29(14-18)13-16-5-7-17(8-6-16)21(22,23)24/h5-8,15,18H,4,9-14H2,1-3H3,(H,27,30)(H2,25,26,28)
InChIKeyZPHDCIABZDJHKY-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.75
Rot. Bonds8

About 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide

3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide (PubChem CID 111922955) has the molecular formula C21H32F3N5O and a molecular weight of 427.52 g/mol. Its IUPAC name is 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide
PubChem CID111922955
Molecular FormulaC21H32F3N5O
Molecular Weight427.52 g/mol
Exact Mass427.26
IUPAC Name3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide
SMILESCCN/C(=N\CCC(=O)NC(C)C)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H32F3N5O/c1-4-25-20(26-11-9-19(30)27-15(2)3)28-18-10-12-29(14-18)13-16-5-7-17(8-6-16)21(22,23)24/h5-8,15,18H,4,9-14H2,1-3H3,(H,27,30)(H2,25,26,28)
InChIKeyZPHDCIABZDJHKY-UHFFFAOYSA-N
XLogP2.75
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.75
H-Bond Donors ≤ 53
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-[2-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111923190
3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111922834
1,2-diethyl-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine
CID 111922891
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923086
1-ethyl-2-[2-(ethylsulfonylamino)ethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111922830
1-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111995106
N-butan-2-yl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111914507
2-methyl-1-(2-methylpropyl)-3-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]guanidine;hydroiodide
CID 111923170
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753
3-[[[(1-cyclopentylpyrrolidin-3-yl)amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 111919058
3-[[[[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide
CID 111925003
3-[[(cyclopentylamino)-(ethylamino)methylidene]amino]-N-propan-2-ylpropanamide;hydroiodide
CID 110992518

Frequently Asked Questions

What is the IUPAC name of 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide?
The IUPAC name of 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide (CID 111922955) is 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide is CCN/C(=N\CCC(=O)NC(C)C)NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide?
The InChIKey is ZPHDCIABZDJHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O/c1-4-25-20(26-11-9-19(30)27-15(2)3)28-18-10-12-29(14-18)13-16-5-7-17(8-6-16)21(22,23)24/h5-8,15,18H,4,9-14H2,1-3H3,(H,27,30)(H2,25,26,28).
What are the key properties of 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide?
3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide has a molecular weight of 427.52 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 111922955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).