1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione

C22H28N2O2 — CID 162355605

IUPAC1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione
SMILESO=C1C=C(C2CCCCCN2c2ccccc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C22H28N2O2/c25-21-16-19(22(26)24(21)18-12-6-2-7-13-18)20-14-8-3-9-15-23(20)17-10-4-1-5-11-17/h1,4-5,10-11,16,18,20H,2-3,6-9,12-15H2
InChIKeyZTPYPVGASQBILV-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.06
Rot. Bonds3

About 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione

1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione (PubChem CID 162355605) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione
PubChem CID162355605
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione
SMILESO=C1C=C(C2CCCCCN2c2ccccc2)C(=O)N1C1CCCCC1
InChIInChI=1S/C22H28N2O2/c25-21-16-19(22(26)24(21)18-12-6-2-7-13-18)20-14-8-3-9-15-23(20)17-10-4-1-5-11-17/h1,4-5,10-11,16,18,20H,2-3,6-9,12-15H2
InChIKeyZTPYPVGASQBILV-UHFFFAOYSA-N
XLogP4.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione (CID 162355605) is 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione is O=C1C=C(C2CCCCCN2c2ccccc2)C(=O)N1C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione?
The InChIKey is ZTPYPVGASQBILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O2/c25-21-16-19(22(26)24(21)18-12-6-2-7-13-18)20-14-8-3-9-15-23(20)17-10-4-1-5-11-17/h1,4-5,10-11,16,18,20H,2-3,6-9,12-15H2.
What are the key properties of 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione?
1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione has a molecular weight of 352.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(1-phenylazepan-2-yl)pyrrole-2,5-dione is sourced from PubChem (CID 162355605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).