1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione

C17H19NO3 — CID 62966319

IUPAC1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
SMILESCc1cc(C#CCCO)ccc1N1C(=O)CC(C)CC1=O
InChIInChI=1S/C17H19NO3/c1-12-9-16(20)18(17(21)10-12)15-7-6-14(11-13(15)2)5-3-4-8-19/h6-7,11-12,19H,4,8-10H2,1-2H3
InChIKeyMYWCQBGBJREJFY-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.02
Rot. Bonds2

About 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione

1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione (PubChem CID 62966319) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione.

Molecular Properties

Compound Name1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
PubChem CID62966319
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
SMILESCc1cc(C#CCCO)ccc1N1C(=O)CC(C)CC1=O
InChIInChI=1S/C17H19NO3/c1-12-9-16(20)18(17(21)10-12)15-7-6-14(11-13(15)2)5-3-4-8-19/h6-7,11-12,19H,4,8-10H2,1-2H3
InChIKeyMYWCQBGBJREJFY-UHFFFAOYSA-N
XLogP2.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione?
The IUPAC name of 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione (CID 62966319) is 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione.
What is the SMILES notation for 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione?
The canonical SMILES for 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione is Cc1cc(C#CCCO)ccc1N1C(=O)CC(C)CC1=O.
What is the InChIKey of 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione?
The InChIKey is MYWCQBGBJREJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-12-9-16(20)18(17(21)10-12)15-7-6-14(11-13(15)2)5-3-4-8-19/h6-7,11-12,19H,4,8-10H2,1-2H3.
What are the key properties of 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione?
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione has a molecular weight of 285.34 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione is sourced from PubChem (CID 62966319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).