N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

C28H39FN4O3 — CID 58870667

IUPACN-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(O)cc3)CC2)c(F)c1
InChIInChI=1S/C28H39FN4O3/c1-5-20(6-2)27(35)30-22-11-14-25(24(29)19-22)32-15-17-33(18-16-32)26(28(36)31(7-3)8-4)21-9-12-23(34)13-10-21/h9-14,19-20,26,34H,5-8,15-18H2,1-4H3,(H,30,35)
InChIKeyKTZOQKWRNKKNOI-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.64
Rot. Bonds10

About N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 58870667) has the molecular formula C28H39FN4O3 and a molecular weight of 498.64 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID58870667
Molecular FormulaC28H39FN4O3
Molecular Weight498.64 g/mol
Exact Mass498.30
IUPAC NameN-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(O)cc3)CC2)c(F)c1
InChIInChI=1S/C28H39FN4O3/c1-5-20(6-2)27(35)30-22-11-14-25(24(29)19-22)32-15-17-33(18-16-32)26(28(36)31(7-3)8-4)21-9-12-23(34)13-10-21/h9-14,19-20,26,34H,5-8,15-18H2,1-4H3,(H,30,35)
InChIKeyKTZOQKWRNKKNOI-UHFFFAOYSA-N
XLogP4.64
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 58870667) is N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccc(O)cc3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is KTZOQKWRNKKNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O3/c1-5-20(6-2)27(35)30-22-11-14-25(24(29)19-22)32-15-17-33(18-16-32)26(28(36)31(7-3)8-4)21-9-12-23(34)13-10-21/h9-14,19-20,26,34H,5-8,15-18H2,1-4H3,(H,30,35).
What are the key properties of N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 498.64 g/mol, XLogP of 4.64, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 58870667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).