(5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one

C21H32N2O2 — CID 42329892

IUPAC(5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one
SMILESCCCNCC[C@H]1CCC(=O)N1CC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H32N2O2/c1-2-13-22-14-10-19-8-9-20(24)23(19)17-21(11-15-25-16-12-21)18-6-4-3-5-7-18/h3-7,19,22H,2,8-17H2,1H3/t19-/m1/s1
InChIKeyXUQBYOYZQULHBF-LJQANCHMSA-N
MW344.50 g/mol
LogP3.12
Rot. Bonds8

About (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one

(5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one (PubChem CID 42329892) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one
PubChem CID42329892
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC Name(5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one
SMILESCCCNCC[C@H]1CCC(=O)N1CC1(c2ccccc2)CCOCC1
InChIInChI=1S/C21H32N2O2/c1-2-13-22-14-10-19-8-9-20(24)23(19)17-21(11-15-25-16-12-21)18-6-4-3-5-7-18/h3-7,19,22H,2,8-17H2,1H3/t19-/m1/s1
InChIKeyXUQBYOYZQULHBF-LJQANCHMSA-N
XLogP3.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one?
The IUPAC name of (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one (CID 42329892) is (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one.
What is the SMILES notation for (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one?
The canonical SMILES for (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one is CCCNCC[C@H]1CCC(=O)N1CC1(c2ccccc2)CCOCC1.
What is the InChIKey of (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one?
The InChIKey is XUQBYOYZQULHBF-LJQANCHMSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-2-13-22-14-10-19-8-9-20(24)23(19)17-21(11-15-25-16-12-21)18-6-4-3-5-7-18/h3-7,19,22H,2,8-17H2,1H3/t19-/m1/s1.
What are the key properties of (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one?
(5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one has a molecular weight of 344.50 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-[(4-phenyloxan-4-yl)methyl]-5-[2-(propylamino)ethyl]pyrrolidin-2-one is sourced from PubChem (CID 42329892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).