2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide

C16H21FN2O2 — CID 75535726

IUPAC2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)/C(C)=C/c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C16H21FN2O2/c1-4-10(2)14(15(18)20)19-16(21)11(3)9-12-5-7-13(17)8-6-12/h5-10,14H,4H2,1-3H3,(H2,18,20)(H,19,21)/b11-9+
InChIKeyAPUQWNHPGKDOOK-PKNBQFBNSA-N
MW292.35 g/mol
LogP2.25
Rot. Bonds6

About 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide

2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide (PubChem CID 75535726) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide.

Molecular Properties

Compound Name2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide
PubChem CID75535726
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide
SMILESCCC(C)C(NC(=O)/C(C)=C/c1ccc(F)cc1)C(N)=O
InChIInChI=1S/C16H21FN2O2/c1-4-10(2)14(15(18)20)19-16(21)11(3)9-12-5-7-13(17)8-6-12/h5-10,14H,4H2,1-3H3,(H2,18,20)(H,19,21)/b11-9+
InChIKeyAPUQWNHPGKDOOK-PKNBQFBNSA-N
XLogP2.25
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide?
The IUPAC name of 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide (CID 75535726) is 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide.
What is the SMILES notation for 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide?
The canonical SMILES for 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide is CCC(C)C(NC(=O)/C(C)=C/c1ccc(F)cc1)C(N)=O.
What is the InChIKey of 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide?
The InChIKey is APUQWNHPGKDOOK-PKNBQFBNSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-4-10(2)14(15(18)20)19-16(21)11(3)9-12-5-7-13(17)8-6-12/h5-10,14H,4H2,1-3H3,(H2,18,20)(H,19,21)/b11-9+.
What are the key properties of 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide?
2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide has a molecular weight of 292.35 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-fluorophenyl)-2-methylprop-2-enoyl]amino]-3-methylpentanamide is sourced from PubChem (CID 75535726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).