2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide

C22H34F3N5O — CID 110042138

IUPAC2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN(CC)CC1CCN(/C(=N/Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)C1
InChIInChI=1S/C22H34F3N5O/c1-5-29(6-2)15-18-10-11-30(16-18)21(27-14-20(31)28(3)4)26-13-17-8-7-9-19(12-17)22(23,24)25/h7-9,12,18H,5-6,10-11,13-16H2,1-4H3,(H,26,27)
InChIKeyABYHOLTWUSXQKU-UHFFFAOYSA-N
MW441.54 g/mol
LogP2.90
Rot. Bonds8

About 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide

2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110042138) has the molecular formula C22H34F3N5O and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110042138
Molecular FormulaC22H34F3N5O
Molecular Weight441.54 g/mol
Exact Mass441.27
IUPAC Name2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN(CC)CC1CCN(/C(=N/Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)C1
InChIInChI=1S/C22H34F3N5O/c1-5-29(6-2)15-18-10-11-30(16-18)21(27-14-20(31)28(3)4)26-13-17-8-7-9-19(12-17)22(23,24)25/h7-9,12,18H,5-6,10-11,13-16H2,1-4H3,(H,26,27)
InChIKeyABYHOLTWUSXQKU-UHFFFAOYSA-N
XLogP2.90
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide (CID 110042138) is 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide is CCN(CC)CC1CCN(/C(=N/Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)C1.
What is the InChIKey of 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is ABYHOLTWUSXQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5O/c1-5-29(6-2)15-18-10-11-30(16-18)21(27-14-20(31)28(3)4)26-13-17-8-7-9-19(12-17)22(23,24)25/h7-9,12,18H,5-6,10-11,13-16H2,1-4H3,(H,26,27).
What are the key properties of 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 441.54 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110042138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).