N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide

C24H22F3N3O2 — CID 87592112

IUPACN-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(Cc3ccccc3)cc2)c1
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)23(31)30(13-14-32-21-8-4-7-19(16-21)22(28)29)20-11-9-18(10-12-20)15-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H3,28,29)
InChIKeyHVRZVGGZZKPHJM-UHFFFAOYSA-N
MW441.45 g/mol
LogP4.54
Rot. Bonds8

About N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide

N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 87592112) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide
PubChem CID87592112
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC NameN-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(Cc3ccccc3)cc2)c1
InChIInChI=1S/C24H22F3N3O2/c25-24(26,27)23(31)30(13-14-32-21-8-4-7-19(16-21)22(28)29)20-11-9-18(10-12-20)15-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H3,28,29)
InChIKeyHVRZVGGZZKPHJM-UHFFFAOYSA-N
XLogP4.54
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.45
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-Carbamimidoyl-phenoxy)-N-(3-fluoro-4-morpholin-4-yl-phenyl)-2-phenyl-acetamide
CID 44313285
N-[1-(3-Benzyloxy-phenyl)-1-methyl-ethyl]-2-[3-(4-carbamimidoyl-phenyl)-ureido]-acetamide
CID 44348229
N-(2-fluoro-5-methoxybenzyl)-N-(2-phenoxyphenyl)acetamide
CID 156599515
N-[4-[4-[2-(4-fluorophenoxy)ethyl]-6-methyl-5-oxo-1,2,4-oxadiazin-3-yl]phenyl]acetamide
CID 132470342
3-[1-[3-[(Dimethylamino)methyl]-2-fluoro-4-phenylphenyl]-2-oxopiperidin-3-yl]oxybenzenecarboximidamide
CID 10072961
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 10111098
2-(3-carbamimidoylphenoxy)-N-[2-fluoro-4-(2-oxopiperidin-1-yl)phenyl]-2-phenylacetamide
CID 10139461
4-[2-Oxo-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10172668
4-[2-Oxo-5-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10237344
2-(3-carbamimidoylphenoxy)-N-[4-[2-(trifluoromethyl)phenyl]phenyl]pentanamide
CID 10276012
4-[2-Oxo-5-[[4-(trifluoromethoxy)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzenecarboximidamide
CID 10287442
N-[2-(4-carbamimidoylanilino)-2-(3-methoxy-4-phenylmethoxyphenyl)ethyl]-2,2,2-trifluoroacetamide
CID 22351250

Frequently Asked Questions

What is the IUPAC name of N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide (CID 87592112) is N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide is [H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(Cc3ccccc3)cc2)c1.
What is the InChIKey of N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is HVRZVGGZZKPHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c25-24(26,27)23(31)30(13-14-32-21-8-4-7-19(16-21)22(28)29)20-11-9-18(10-12-20)15-17-5-2-1-3-6-17/h1-12,16H,13-15H2,(H3,28,29).
What are the key properties of N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide?
N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 441.45 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzylphenyl)-N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87592112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).