N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

C21H32F3N5O2 — CID 111313718

IUPACN-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H32F3N5O2/c1-4-25-19(28-15-20(2,3)29-11-13-31-14-12-29)27-10-9-26-18(30)16-5-7-17(8-6-16)21(22,23)24/h5-8H,4,9-15H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyGEMYKTINEIGQRJ-UHFFFAOYSA-N
MW443.51 g/mol
LogP2.10
Rot. Bonds8

About N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide

N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (PubChem CID 111313718) has the molecular formula C21H32F3N5O2 and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
PubChem CID111313718
Molecular FormulaC21H32F3N5O2
Molecular Weight443.51 g/mol
Exact Mass443.25
IUPAC NameN-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCCNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H32F3N5O2/c1-4-25-19(28-15-20(2,3)29-11-13-31-14-12-29)27-10-9-26-18(30)16-5-7-17(8-6-16)21(22,23)24/h5-8H,4,9-15H2,1-3H3,(H,26,30)(H2,25,27,28)
InChIKeyGEMYKTINEIGQRJ-UHFFFAOYSA-N
XLogP2.10
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111313263
2-chloro-N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111314573
1-ethyl-3-(2-methyl-2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111315002
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111314311
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(4-morpholin-4-ylbutyl)guanidine
CID 111314856
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111178013
1-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111830305
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111665690
N-[2-[[N-ethyl-N'-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-3-fluoro-4-methylbenzamide;hydroiodide
CID 111658389
N-[3-[[N-ethyl-N'-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]propyl]-3-hydroxybenzamide;hydroiodide
CID 111320941
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(quinolin-2-ylamino)ethyl]guanidine;hydroiodide
CID 111313175
N-[2-[[N-ethyl-N'-[(1-ethylpyrrolidin-2-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111260910

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide (CID 111313718) is N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCCNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
The InChIKey is GEMYKTINEIGQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5O2/c1-4-25-19(28-15-20(2,3)29-11-13-31-14-12-29)27-10-9-26-18(30)16-5-7-17(8-6-16)21(22,23)24/h5-8H,4,9-15H2,1-3H3,(H,26,30)(H2,25,27,28).
What are the key properties of N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide?
N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide has a molecular weight of 443.51 g/mol, XLogP of 2.10, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethyl-N'-(2-methyl-2-morpholin-4-ylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 111313718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).