2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide

C18H21F3N4O3 — CID 111847779

IUPAC2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC(=O)NCc1ccco1
InChIInChI=1S/C18H21F3N4O3/c1-2-22-17(25-12-16(26)23-11-14-7-5-9-27-14)24-10-13-6-3-4-8-15(13)28-18(19,20)21/h3-9H,2,10-12H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyRVTOMORAZRDHCB-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.55
Rot. Bonds8

About 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide

2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide (PubChem CID 111847779) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
PubChem CID111847779
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC(=O)NCc1ccco1
InChIInChI=1S/C18H21F3N4O3/c1-2-22-17(25-12-16(26)23-11-14-7-5-9-27-14)24-10-13-6-3-4-8-15(13)28-18(19,20)21/h3-9H,2,10-12H2,1H3,(H,23,26)(H2,22,24,25)
InChIKeyRVTOMORAZRDHCB-UHFFFAOYSA-N
XLogP2.55
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.55
H-Bond Donors ≤ 53
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

2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938808
2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111937629
1-ethyl-3-[2-(furan-2-yl)-2-hydroxyethyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111997939
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111198071
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405
1-ethyl-3-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethyl)guanidine
CID 110938972
2-[[N'-[(2-ethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-ethylacetamide
CID 111880705
N-[2-oxo-2-[[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl]amino]ethyl]furan-2-carboxamide
CID 24586582
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111843523
1-ethyl-3-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 110938971
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111355861
3-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111848218

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The IUPAC name of 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide (CID 111847779) is 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)NCC(=O)NCc1ccco1.
What is the InChIKey of 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
The InChIKey is RVTOMORAZRDHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-2-22-17(25-12-16(26)23-11-14-7-5-9-27-14)24-10-13-6-3-4-8-15(13)28-18(19,20)21/h3-9H,2,10-12H2,1H3,(H,23,26)(H2,22,24,25).
What are the key properties of 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide?
2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 398.39 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 111847779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).