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

C21H32F3N5O — CID 110039071

IUPAC2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN(CC)C1CCN(/C(=N/Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)C1
InChIInChI=1S/C21H32F3N5O/c1-5-28(6-2)18-10-11-29(15-18)20(26-14-19(30)27(3)4)25-13-16-8-7-9-17(12-16)21(22,23)24/h7-9,12,18H,5-6,10-11,13-15H2,1-4H3,(H,25,26)
InChIKeyQTBVNVFPYIGSGW-UHFFFAOYSA-N
MW427.52 g/mol
LogP2.66
Rot. Bonds7

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

2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110039071) has the molecular formula C21H32F3N5O and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110039071
Molecular FormulaC21H32F3N5O
Molecular Weight427.52 g/mol
Exact Mass427.26
IUPAC Name2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN(CC)C1CCN(/C(=N/Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)C1
InChIInChI=1S/C21H32F3N5O/c1-5-28(6-2)18-10-11-29(15-18)20(26-14-19(30)27(3)4)25-13-16-8-7-9-17(12-16)21(22,23)24/h7-9,12,18H,5-6,10-11,13-15H2,1-4H3,(H,25,26)
InChIKeyQTBVNVFPYIGSGW-UHFFFAOYSA-N
XLogP2.66
TPSA51.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.66
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

2-[[C-[3-(diethylaminomethyl)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide
CID 110042138
2-[1-[N-[2-(dimethylamino)-2-oxoethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]piperidin-3-yl]acetamide;hydroiodide
CID 110044464
2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111268519
2-[[N-(1-cyclopropylpiperidin-4-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110038883
2-[[N-benzyl-C-(3,4-dimethylpiperidin-1-yl)carbonimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110049419
N,N-dimethyl-2-[[N-(3-methylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111494859
N,N-dimethyl-2-[[N-(2-morpholin-4-ylethyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111770127
N,N-dimethyl-2-[[N-(3-piperidin-1-ylbutyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110035748
N,N-dimethyl-2-[[N-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 110043312
N,N-dimethyl-2-[[N-methyl-N-(2-methylprop-2-enyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 110049796
2-[[ethylamino-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methylidene]amino]-N,N-dimethylacetamide
CID 111363663
N,N-dimethyl-2-[[N-(3-phenylpropyl)-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111860822

Frequently Asked Questions

What is the IUPAC name of 2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide (CID 110039071) is 2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide is CCN(CC)C1CCN(/C(=N/Cc2cccc(C(F)(F)F)c2)NCC(=O)N(C)C)C1.
What is the InChIKey of 2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is QTBVNVFPYIGSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O/c1-5-28(6-2)18-10-11-29(15-18)20(26-14-19(30)27(3)4)25-13-16-8-7-9-17(12-16)21(22,23)24/h7-9,12,18H,5-6,10-11,13-15H2,1-4H3,(H,25,26).
What are the key properties of 2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide?
2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 427.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[C-[3-(diethylamino)pyrrolidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]carbonimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110039071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).