N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide

C20H25F3N4O2 — CID 111862414

IUPACN-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide
SMILESCC(=O)NCCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccco1
InChIInChI=1S/C20H25F3N4O2/c1-15(28)24-9-4-10-25-19(26-11-8-18-7-3-12-29-18)27-14-16-5-2-6-17(13-16)20(21,22)23/h2-3,5-7,12-13H,4,8-11,14H2,1H3,(H,24,28)(H2,25,26,27)
InChIKeyOBGXDXTWMCIVAJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP3.10
Rot. Bonds9

About N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide

N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide (PubChem CID 111862414) has the molecular formula C20H25F3N4O2 and a molecular weight of 410.44 g/mol. Its IUPAC name is N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide
PubChem CID111862414
Molecular FormulaC20H25F3N4O2
Molecular Weight410.44 g/mol
Exact Mass410.19
IUPAC NameN-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide
SMILESCC(=O)NCCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccco1
InChIInChI=1S/C20H25F3N4O2/c1-15(28)24-9-4-10-25-19(26-11-8-18-7-3-12-29-18)27-14-16-5-2-6-17(13-16)20(21,22)23/h2-3,5-7,12-13H,4,8-11,14H2,1H3,(H,24,28)(H2,25,26,27)
InChIKeyOBGXDXTWMCIVAJ-UHFFFAOYSA-N
XLogP3.10
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111862361
1-[2-(furan-2-yl)ethyl]-3-prop-2-enyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268517
1-(2-ethoxyethyl)-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111862403
1-butan-2-yl-3-[2-(furan-2-yl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111492144
1-[2-(furan-2-yl)ethyl]-3-(2-hydroxy-2-phenylethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111981629
1-[2-(furan-2-yl)ethyl]-3-(4-methoxy-2,2-dimethylbutyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110050739
N-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111268302
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267854
1-[2-(furan-2-yl)ethyl]-3-(2-methoxyethyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111751331
1-[2-(furan-2-yl)ethyl]-3-(6-oxaspiro[4.5]decan-9-yl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110060401
N-[4-[2-[[N-ethyl-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]phenyl]acetamide;hydroiodide
CID 111268108
1-butyl-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111152142

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide?
The IUPAC name of N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide (CID 111862414) is N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide.
What is the SMILES notation for N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide?
The canonical SMILES for N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide is CC(=O)NCCCN/C(=N\Cc1cccc(C(F)(F)F)c1)NCCc1ccco1.
What is the InChIKey of N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide?
The InChIKey is OBGXDXTWMCIVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2/c1-15(28)24-9-4-10-25-19(26-11-8-18-7-3-12-29-18)27-14-16-5-2-6-17(13-16)20(21,22)23/h2-3,5-7,12-13H,4,8-11,14H2,1H3,(H,24,28)(H2,25,26,27).
What are the key properties of N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide?
N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide has a molecular weight of 410.44 g/mol, XLogP of 3.10, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N-[2-(furan-2-yl)ethyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]acetamide is sourced from PubChem (CID 111862414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).