2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C19H28F3N5O2 — CID 111365277

IUPAC2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1C(F)(F)F)NCC(=O)N(C)C
InChIInChI=1S/C19H28F3N5O2/c1-4-23-18(25-13-17(28)26(2)3)24-12-14-5-6-15(11-16(14)19(20,21)22)27-7-9-29-10-8-27/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,23,24,25)
InChIKeyXWDMTEDBVUETCH-UHFFFAOYSA-N
MW415.46 g/mol
LogP1.69
Rot. Bonds6

About 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 111365277) has the molecular formula C19H28F3N5O2 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID111365277
Molecular FormulaC19H28F3N5O2
Molecular Weight415.46 g/mol
Exact Mass415.22
IUPAC Name2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCN/C(=N\Cc1ccc(N2CCOCC2)cc1C(F)(F)F)NCC(=O)N(C)C
InChIInChI=1S/C19H28F3N5O2/c1-4-23-18(25-13-17(28)26(2)3)24-12-14-5-6-15(11-16(14)19(20,21)22)27-7-9-29-10-8-27/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,23,24,25)
InChIKeyXWDMTEDBVUETCH-UHFFFAOYSA-N
XLogP1.69
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 51.69
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

1-tert-butyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110966843
1-(cyclopropylmethyl)-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111868353
1-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
2-[[N-ethyl-N'-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111499641
1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939379
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111069713
1-[(2S)-butan-2-yl]-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 52512397
2-[[N-butyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365662
1-(3-ethoxypropyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111069733
2-[[N-butan-2-yl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545082
1-(3-methylbutyl)-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111069706

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 111365277) is 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCN/C(=N\Cc1ccc(N2CCOCC2)cc1C(F)(F)F)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is XWDMTEDBVUETCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N5O2/c1-4-23-18(25-13-17(28)26(2)3)24-12-14-5-6-15(11-16(14)19(20,21)22)27-7-9-29-10-8-27/h5-6,11H,4,7-10,12-13H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 415.46 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 111365277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).