3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one

C22H26N2O4 — CID 67000279

IUPAC3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one
SMILESC=CC(Oc1c(OC)cc(CNC2CCNC2=O)cc1OC)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-4-18(16-8-6-5-7-9-16)28-21-19(26-2)12-15(13-20(21)27-3)14-24-17-10-11-23-22(17)25/h4-9,12-13,17-18,24H,1,10-11,14H2,2-3H3,(H,23,25)
InChIKeyHBAVLFVYSFUPFO-UHFFFAOYSA-N
MW382.46 g/mol
LogP2.99
Rot. Bonds9

About 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one

3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one (PubChem CID 67000279) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one.

Molecular Properties

Compound Name3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one
PubChem CID67000279
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Name3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one
SMILESC=CC(Oc1c(OC)cc(CNC2CCNC2=O)cc1OC)c1ccccc1
InChIInChI=1S/C22H26N2O4/c1-4-18(16-8-6-5-7-9-16)28-21-19(26-2)12-15(13-20(21)27-3)14-24-17-10-11-23-22(17)25/h4-9,12-13,17-18,24H,1,10-11,14H2,2-3H3,(H,23,25)
InChIKeyHBAVLFVYSFUPFO-UHFFFAOYSA-N
XLogP2.99
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one?
The IUPAC name of 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one (CID 67000279) is 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one.
What is the SMILES notation for 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one?
The canonical SMILES for 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one is C=CC(Oc1c(OC)cc(CNC2CCNC2=O)cc1OC)c1ccccc1.
What is the InChIKey of 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one?
The InChIKey is HBAVLFVYSFUPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-4-18(16-8-6-5-7-9-16)28-21-19(26-2)12-15(13-20(21)27-3)14-24-17-10-11-23-22(17)25/h4-9,12-13,17-18,24H,1,10-11,14H2,2-3H3,(H,23,25).
What are the key properties of 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one?
3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one has a molecular weight of 382.46 g/mol, XLogP of 2.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-dimethoxy-4-(1-phenylprop-2-enoxy)phenyl]methylamino]pyrrolidin-2-one is sourced from PubChem (CID 67000279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).