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

C23H26F3N3O3 — CID 87591546

IUPACN-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(OC3CCCCC3)cc2)c1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)22(30)29(13-14-31-20-8-4-5-16(15-20)21(27)28)17-9-11-19(12-10-17)32-18-6-2-1-3-7-18/h4-5,8-12,15,18H,1-3,6-7,13-14H2,(H3,27,28)
InChIKeyLXXDUFIRYMJLBK-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.66
Rot. Bonds8

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

N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide (PubChem CID 87591546) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide
PubChem CID87591546
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC NameN-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(OC3CCCCC3)cc2)c1
InChIInChI=1S/C23H26F3N3O3/c24-23(25,26)22(30)29(13-14-31-20-8-4-5-16(15-20)21(27)28)17-9-11-19(12-10-17)32-18-6-2-1-3-7-18/h4-5,8-12,15,18H,1-3,6-7,13-14H2,(H3,27,28)
InChIKeyLXXDUFIRYMJLBK-UHFFFAOYSA-N
XLogP4.66
TPSA88.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.66
H-Bond Donors ≤ 52
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

1-{4-[2-(Pyrrolidin-1-yl)ethoxy]phenyl}-4-{[4-(trifluoromethyl)benzyl]oxy}pyridin-2(1H)-one
CID 53318593
4-(Benzyloxy)-1-(4-{[1-(dimethylamino)propan-2-yl]-oxy}phenyl)pyridin-2(1H)-one
CID 53325165
1-[4-(4-Hydroxyphenyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2451373
2-(3-Carbamimidoyl-phenoxy)-N-(3-fluoro-4-morpholin-4-yl-phenyl)-2-phenyl-acetamide
CID 44313285
1,1,1-Trifluoro-3-((4-phenoxyphenyl)(3-(trifluoromethoxy)benzyl)amino)propan-2-ol
CID 10790582
N'-[4-[2-[di(propan-2-yl)amino]ethoxy]phenyl]-N-[3-(trifluoromethyl)phenyl]benzenecarboximidamide;hydrochloride
CID 45261713
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
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 10111098
(2S,4R)-4-(3-carbamimidoylphenoxy)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 10135094
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide (CID 87591546) is N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide is [H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(OC3CCCCC3)cc2)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide?
The InChIKey is LXXDUFIRYMJLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O3/c24-23(25,26)22(30)29(13-14-31-20-8-4-5-16(15-20)21(27)28)17-9-11-19(12-10-17)32-18-6-2-1-3-7-18/h4-5,8-12,15,18H,1-3,6-7,13-14H2,(H3,27,28).
What are the key properties of N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide?
N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide has a molecular weight of 449.47 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-cyclohexyloxyphenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87591546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).