3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide

C15H21NO2 — CID 15519221

IUPAC3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide
SMILESC=C(C(=O)N(C)c1ccccc1)C(O)C(C)(C)C
InChIInChI=1S/C15H21NO2/c1-11(13(17)15(2,3)4)14(18)16(5)12-9-7-6-8-10-12/h6-10,13,17H,1H2,2-5H3
InChIKeyBXWFGVRXSMGTBZ-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.61
Rot. Bonds3

About 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide

3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide (PubChem CID 15519221) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide.

Molecular Properties

Compound Name3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide
PubChem CID15519221
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide
SMILESC=C(C(=O)N(C)c1ccccc1)C(O)C(C)(C)C
InChIInChI=1S/C15H21NO2/c1-11(13(17)15(2,3)4)14(18)16(5)12-9-7-6-8-10-12/h6-10,13,17H,1H2,2-5H3
InChIKeyBXWFGVRXSMGTBZ-UHFFFAOYSA-N
XLogP2.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.61
H-Bond Donors ≤ 51
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 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide?
The IUPAC name of 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide (CID 15519221) is 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide.
What is the SMILES notation for 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide?
The canonical SMILES for 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide is C=C(C(=O)N(C)c1ccccc1)C(O)C(C)(C)C.
What is the InChIKey of 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide?
The InChIKey is BXWFGVRXSMGTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(13(17)15(2,3)4)14(18)16(5)12-9-7-6-8-10-12/h6-10,13,17H,1H2,2-5H3.
What are the key properties of 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide?
3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide has a molecular weight of 247.34 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N,4,4-trimethyl-2-methylidene-N-phenylpentanamide is sourced from PubChem (CID 15519221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).