N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide

C20H25F3N4O3 — CID 111857825

IUPACN-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCNC(=O)c1ccco1
InChIInChI=1S/C20H25F3N4O3/c1-2-24-19(26-10-9-25-18(28)17-4-3-11-30-17)27-12-15-5-7-16(8-6-15)13-29-14-20(21,22)23/h3-8,11H,2,9-10,12-14H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyFGTDCIFBPWAMKH-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.84
Rot. Bonds10

About N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide

N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (PubChem CID 111857825) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
PubChem CID111857825
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC NameN-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCNC(=O)c1ccco1
InChIInChI=1S/C20H25F3N4O3/c1-2-24-19(26-10-9-25-18(28)17-4-3-11-30-17)27-12-15-5-7-16(8-6-15)13-29-14-20(21,22)23/h3-8,11H,2,9-10,12-14H2,1H3,(H,25,28)(H2,24,26,27)
InChIKeyFGTDCIFBPWAMKH-UHFFFAOYSA-N
XLogP2.84
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.84
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

N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111420326
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]acetamide
CID 111856632
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111672345
1-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 111856938
propan-2-yl 3-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]propanoate
CID 111856616
N-[2-[[N-ethyl-N'-[(3-methoxyphenyl)methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111250531
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 110941120
1-ethyl-3-(2-pyrazol-1-ylethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857925
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111366365
1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857840
1-ethyl-3-[2-[methyl(propan-2-yl)amino]ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111857518
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111693714

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The IUPAC name of N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide (CID 111857825) is N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide.
What is the SMILES notation for N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The canonical SMILES for N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide is CCN/C(=N\Cc1ccc(COCC(F)(F)F)cc1)NCCNC(=O)c1ccco1.
What is the InChIKey of N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
The InChIKey is FGTDCIFBPWAMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-2-24-19(26-10-9-25-18(28)17-4-3-11-30-17)27-12-15-5-7-16(8-6-15)13-29-14-20(21,22)23/h3-8,11H,2,9-10,12-14H2,1H3,(H,25,28)(H2,24,26,27).
What are the key properties of N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide?
N-[2-[[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide has a molecular weight of 426.44 g/mol, XLogP of 2.84, 10 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'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide is sourced from PubChem (CID 111857825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).