2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C22H31N3O2 — CID 167258216

IUPAC2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESC=C1c2ccc(C3CCN(CC)CC3)cc2CN1C(CCC=O)C(=O)NC
InChIInChI=1S/C22H31N3O2/c1-4-24-11-9-17(10-12-24)18-7-8-20-16(2)25(15-19(20)14-18)21(6-5-13-26)22(27)23-3/h7-8,13-14,17,21H,2,4-6,9-12,15H2,1,3H3,(H,23,27)
InChIKeyIOYHLOQIKSWCEE-UHFFFAOYSA-N
MW369.51 g/mol
LogP2.77
Rot. Bonds7

About 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 167258216) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID167258216
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESC=C1c2ccc(C3CCN(CC)CC3)cc2CN1C(CCC=O)C(=O)NC
InChIInChI=1S/C22H31N3O2/c1-4-24-11-9-17(10-12-24)18-7-8-20-16(2)25(15-19(20)14-18)21(6-5-13-26)22(27)23-3/h7-8,13-14,17,21H,2,4-6,9-12,15H2,1,3H3,(H,23,27)
InChIKeyIOYHLOQIKSWCEE-UHFFFAOYSA-N
XLogP2.77
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 167258216) is 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is C=C1c2ccc(C3CCN(CC)CC3)cc2CN1C(CCC=O)C(=O)NC.
What is the InChIKey of 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is IOYHLOQIKSWCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-4-24-11-9-17(10-12-24)18-7-8-20-16(2)25(15-19(20)14-18)21(6-5-13-26)22(27)23-3/h7-8,13-14,17,21H,2,4-6,9-12,15H2,1,3H3,(H,23,27).
What are the key properties of 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 369.51 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1-ethylpiperidin-4-yl)-3-methylidene-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 167258216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).