N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide

C28H39FN4O2 — CID 16666511

IUPACN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C28H39FN4O2/c1-5-21(6-2)27(34)30-23-14-15-25(24(29)20-23)32-16-18-33(19-17-32)26(22-12-10-9-11-13-22)28(35)31(7-3)8-4/h9-15,20-21,26H,5-8,16-19H2,1-4H3,(H,30,34)
InChIKeyYZHANOLSVMMWSV-UHFFFAOYSA-N
MW482.64 g/mol
LogP4.93
Rot. Bonds10

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

N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (PubChem CID 16666511) has the molecular formula C28H39FN4O2 and a molecular weight of 482.64 g/mol. Its IUPAC name is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
PubChem CID16666511
Molecular FormulaC28H39FN4O2
Molecular Weight482.64 g/mol
Exact Mass482.31
IUPAC NameN-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1
InChIInChI=1S/C28H39FN4O2/c1-5-21(6-2)27(34)30-23-14-15-25(24(29)20-23)32-16-18-33(19-17-32)26(22-12-10-9-11-13-22)28(35)31(7-3)8-4/h9-15,20-21,26H,5-8,16-19H2,1-4H3,(H,30,34)
InChIKeyYZHANOLSVMMWSV-UHFFFAOYSA-N
XLogP4.93
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.64
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The IUPAC name of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide (CID 16666511) is N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide.
What is the SMILES notation for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The canonical SMILES for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is CCC(CC)C(=O)Nc1ccc(N2CCN(C(C(=O)N(CC)CC)c3ccccc3)CC2)c(F)c1.
What is the InChIKey of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
The InChIKey is YZHANOLSVMMWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39FN4O2/c1-5-21(6-2)27(34)30-23-14-15-25(24(29)20-23)32-16-18-33(19-17-32)26(22-12-10-9-11-13-22)28(35)31(7-3)8-4/h9-15,20-21,26H,5-8,16-19H2,1-4H3,(H,30,34).
What are the key properties of N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide?
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide has a molecular weight of 482.64 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]-2-ethylbutanamide is sourced from PubChem (CID 16666511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).