N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide

C23H31FN2O3 — CID 70918203

IUPACN-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide
SMILESCCCCOc1cc(CC)ccc1Oc1ccc(NCCCNC(C)=O)cc1F
InChIInChI=1S/C23H31FN2O3/c1-4-6-14-28-23-15-18(5-2)8-10-22(23)29-21-11-9-19(16-20(21)24)26-13-7-12-25-17(3)27/h8-11,15-16,26H,4-7,12-14H2,1-3H3,(H,25,27)
InChIKeyVNACGOXBAFAUKG-UHFFFAOYSA-N
MW402.51 g/mol
LogP5.30
Rot. Bonds12

About N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide

N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide (PubChem CID 70918203) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide
PubChem CID70918203
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC NameN-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide
SMILESCCCCOc1cc(CC)ccc1Oc1ccc(NCCCNC(C)=O)cc1F
InChIInChI=1S/C23H31FN2O3/c1-4-6-14-28-23-15-18(5-2)8-10-22(23)29-21-11-9-19(16-20(21)24)26-13-7-12-25-17(3)27/h8-11,15-16,26H,4-7,12-14H2,1-3H3,(H,25,27)
InChIKeyVNACGOXBAFAUKG-UHFFFAOYSA-N
XLogP5.30
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.51
LogP ≤ 55.30
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide?
The IUPAC name of N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide (CID 70918203) is N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide.
What is the SMILES notation for N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide?
The canonical SMILES for N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide is CCCCOc1cc(CC)ccc1Oc1ccc(NCCCNC(C)=O)cc1F.
What is the InChIKey of N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide?
The InChIKey is VNACGOXBAFAUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3/c1-4-6-14-28-23-15-18(5-2)8-10-22(23)29-21-11-9-19(16-20(21)24)26-13-7-12-25-17(3)27/h8-11,15-16,26H,4-7,12-14H2,1-3H3,(H,25,27).
What are the key properties of N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide?
N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide has a molecular weight of 402.51 g/mol, XLogP of 5.30, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2-butoxy-4-ethylphenoxy)-3-fluoroanilino]propyl]acetamide is sourced from PubChem (CID 70918203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).