3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione

C30H38N2O2 — CID 110560217

IUPAC3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C30H38N2O2/c1-2-3-4-5-6-13-20-32-29(33)27(26-16-11-8-12-17-26)28(30(32)34)31-21-18-25(19-22-31)23-24-14-9-7-10-15-24/h7-12,14-17,25H,2-6,13,18-23H2,1H3
InChIKeyYGCTWUQNVZDMRV-UHFFFAOYSA-N
MW458.65 g/mol
LogP6.08
Rot. Bonds11

About 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione

3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione (PubChem CID 110560217) has the molecular formula C30H38N2O2 and a molecular weight of 458.65 g/mol. Its IUPAC name is 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
PubChem CID110560217
Molecular FormulaC30H38N2O2
Molecular Weight458.65 g/mol
Exact Mass458.29
IUPAC Name3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione
SMILESCCCCCCCCN1C(=O)C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C1=O
InChIInChI=1S/C30H38N2O2/c1-2-3-4-5-6-13-20-32-29(33)27(26-16-11-8-12-17-26)28(30(32)34)31-21-18-25(19-22-31)23-24-14-9-7-10-15-24/h7-12,14-17,25H,2-6,13,18-23H2,1H3
InChIKeyYGCTWUQNVZDMRV-UHFFFAOYSA-N
XLogP6.08
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.65
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-pentylpyrrole-2,5-dione
CID 110565757
3-(4-benzylpiperidin-1-yl)-4-phenyl-1-(2-propan-2-yloxyethyl)pyrrole-2,5-dione
CID 110559557
3-(4-benzylpiperidin-1-yl)-1-ethyl-4-(4-fluorophenyl)pyrrole-2,5-dione
CID 110543753
1-hexyl-3-phenyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrole-2,5-dione
CID 110559978
1-hexyl-3-(4-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrrole-2,5-dione
CID 110572943
1-butyl-3-(4-ethylpiperazin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559340
3-(4-benzylpiperidin-1-yl)-1-(furan-2-ylmethyl)-4-phenylpyrrole-2,5-dione
CID 110559101
1-(3-butoxypropyl)-3-phenyl-4-piperidin-1-ylpyrrole-2,5-dione
CID 110560078
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-pentyl-4-phenylpyrrole-2,5-dione
CID 110559298
3-(4-benzylpiperidin-1-yl)-4-(3,4-dimethoxyphenyl)-1-ethylpyrrole-2,5-dione
CID 110564136
3-(4-benzylpiperidin-1-yl)-4-(2-methoxyphenyl)-1-(3-methoxypropyl)pyrrole-2,5-dione
CID 110566126
3-(4-benzylpiperidin-1-yl)-1-(2-methylphenyl)-4-phenylpyrrole-2,5-dione
CID 110561944

Frequently Asked Questions

What is the IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione?
The IUPAC name of 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione (CID 110560217) is 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione is CCCCCCCCN1C(=O)C(c2ccccc2)=C(N2CCC(Cc3ccccc3)CC2)C1=O.
What is the InChIKey of 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione?
The InChIKey is YGCTWUQNVZDMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O2/c1-2-3-4-5-6-13-20-32-29(33)27(26-16-11-8-12-17-26)28(30(32)34)31-21-18-25(19-22-31)23-24-14-9-7-10-15-24/h7-12,14-17,25H,2-6,13,18-23H2,1H3.
What are the key properties of 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione?
3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione has a molecular weight of 458.65 g/mol, XLogP of 6.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-benzylpiperidin-1-yl)-1-octyl-4-phenylpyrrole-2,5-dione is sourced from PubChem (CID 110560217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).