N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide

C26H29FN2O3 — CID 59191275

IUPACN-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide
SMILESCCc1ccc(Oc2ccc(NCCCNC(C)=O)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C26H29FN2O3/c1-3-20-10-12-25(26(16-20)31-18-21-8-5-4-6-9-21)32-24-13-11-22(17-23(24)27)29-15-7-14-28-19(2)30/h4-6,8-13,16-17,29H,3,7,14-15,18H2,1-2H3,(H,28,30)
InChIKeyKZPZKEHYZILKMJ-UHFFFAOYSA-N
MW436.53 g/mol
LogP5.70
Rot. Bonds11

About N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide

N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide (PubChem CID 59191275) has the molecular formula C26H29FN2O3 and a molecular weight of 436.53 g/mol. Its IUPAC name is N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide
PubChem CID59191275
Molecular FormulaC26H29FN2O3
Molecular Weight436.53 g/mol
Exact Mass436.22
IUPAC NameN-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide
SMILESCCc1ccc(Oc2ccc(NCCCNC(C)=O)cc2F)c(OCc2ccccc2)c1
InChIInChI=1S/C26H29FN2O3/c1-3-20-10-12-25(26(16-20)31-18-21-8-5-4-6-9-21)32-24-13-11-22(17-23(24)27)29-15-7-14-28-19(2)30/h4-6,8-13,16-17,29H,3,7,14-15,18H2,1-2H3,(H,28,30)
InChIKeyKZPZKEHYZILKMJ-UHFFFAOYSA-N
XLogP5.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethoxy-N-(4-methoxyphenyl)benzylamine
CID 784220
N-[4-(4-hexyl-2-hydroxyphenoxy)phenyl]acetamide
CID 44450061
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)ethyl)amino)-N-(4-fluorophenyl)acetamide (34a)
CID 86766181
2-((2-(6,7-Dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-2-oxoethyl) amino)-N-(4-fluorophenyl)acetamide (35a)
CID 86766188
1-(2,4-Difluorophenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 883790
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(2-methylphenyl)urea
CID 934870
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-phenylurea
CID 3342378
1-[2-(3,4-Diethoxyphenyl)ethyl]-3-(4-fluorophenyl)urea
CID 729222
N-[2-(3,4-diethoxyphenyl)ethyl]-N'-(4-ethoxyphenyl)urea
CID 2215009
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 2891286
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2920590
5-(3,4-Dimethoxy-phenyl)-1-phenyl-3-phenylamino-1,5-dihydro-pyrrol-2-one
CID 3730284

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide?
The IUPAC name of N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide (CID 59191275) is N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide.
What is the SMILES notation for N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide?
The canonical SMILES for N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide is CCc1ccc(Oc2ccc(NCCCNC(C)=O)cc2F)c(OCc2ccccc2)c1.
What is the InChIKey of N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide?
The InChIKey is KZPZKEHYZILKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3/c1-3-20-10-12-25(26(16-20)31-18-21-8-5-4-6-9-21)32-24-13-11-22(17-23(24)27)29-15-7-14-28-19(2)30/h4-6,8-13,16-17,29H,3,7,14-15,18H2,1-2H3,(H,28,30).
What are the key properties of N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide?
N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide has a molecular weight of 436.53 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoroanilino]propyl]acetamide is sourced from PubChem (CID 59191275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).