N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide

C25H22F3N3O4 — CID 87592085

IUPACN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(C(=O)c3ccc(OC)cc3)cc2)c1
InChIInChI=1S/C25H22F3N3O4/c1-34-20-11-7-17(8-12-20)22(32)16-5-9-19(10-6-16)31(24(33)25(26,27)28)13-14-35-21-4-2-3-18(15-21)23(29)30/h2-12,15H,13-14H2,1H3,(H3,29,30)
InChIKeyRAZQEHBPARNVOD-UHFFFAOYSA-N
MW485.46 g/mol
LogP4.18
Rot. Bonds9

About N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide

N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide (PubChem CID 87592085) has the molecular formula C25H22F3N3O4 and a molecular weight of 485.46 g/mol. Its IUPAC name is N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide
PubChem CID87592085
Molecular FormulaC25H22F3N3O4
Molecular Weight485.46 g/mol
Exact Mass485.16
IUPAC NameN-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide
SMILES[H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(C(=O)c3ccc(OC)cc3)cc2)c1
InChIInChI=1S/C25H22F3N3O4/c1-34-20-11-7-17(8-12-20)22(32)16-5-9-19(10-6-16)31(24(33)25(26,27)28)13-14-35-21-4-2-3-18(15-21)23(29)30/h2-12,15H,13-14H2,1H3,(H3,29,30)
InChIKeyRAZQEHBPARNVOD-UHFFFAOYSA-N
XLogP4.18
TPSA105.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.46
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-(3-carbamimidoylphenoxy)ethyl]-N-(4-chlorophenyl)-2,2,2-trifluoroacetamide
CID 87594020
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-(4-pyrrol-1-ylphenyl)acetamide
CID 87592562
3-[2-(dimethylamino)ethoxy]benzenecarboximidamide
CID 24702581
4-[2-(3-methoxyphenoxy)ethoxy]benzenecarboximidamide
CID 61299239
3-(4,4,4-trifluorobutoxy)benzenecarboximidamide
CID 115514127
3-[3-(2,2,2-trifluoroethoxy)propoxy]benzenecarboximidamide
CID 61491165
3-(2-phenoxyethoxy)benzenecarboximidamide;hydrochloride
CID 82253521
(2S)-2-amino-N-[3-(3-carbamimidoylphenoxy)propyl]propanamide
CID 59749242
3-[2-(3-bromophenoxy)ethyl-methylamino]benzenecarboximidamide
CID 62971878
(2S)-4-(3-carbamimidoylphenoxy)-2-[(4-carbamoylbenzoyl)amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 68830728
2-[1-azabicyclo[2.2.2]octan-3-yl-[2-(3-carbamimidoylphenoxy)ethyl]amino]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 173115790
2-(3-carbamimidoylphenoxy)ethyl 4-(1-methyl-4,5-dihydroimidazol-2-yl)benzoate;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 158436066

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide?
The IUPAC name of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide (CID 87592085) is N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide.
What is the SMILES notation for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide?
The canonical SMILES for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide is [H]/N=C(\N)c1cccc(OCCN(C(=O)C(F)(F)F)c2ccc(C(=O)c3ccc(OC)cc3)cc2)c1.
What is the InChIKey of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide?
The InChIKey is RAZQEHBPARNVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O4/c1-34-20-11-7-17(8-12-20)22(32)16-5-9-19(10-6-16)31(24(33)25(26,27)28)13-14-35-21-4-2-3-18(15-21)23(29)30/h2-12,15H,13-14H2,1H3,(H3,29,30).
What are the key properties of N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide?
N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide has a molecular weight of 485.46 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-carbamimidoylphenoxy)ethyl]-2,2,2-trifluoro-N-[4-(4-methoxybenzoyl)phenyl]acetamide is sourced from PubChem (CID 87592085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).