(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one

C24H30N2O3 — CID 73387699

IUPAC(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCNC
InChIInChI=1S/C24H30N2O3/c1-3-17-16-20(8-11-22(17)28-15-13-25-2)26-14-12-23(24(26)27)29-21-9-6-19(7-10-21)18-4-5-18/h6-11,16,18,23,25H,3-5,12-15H2,1-2H3/t23-/m0/s1
InChIKeyOMOQHDUTHIEDGG-QHCPKHFHSA-N
MW394.52 g/mol
LogP3.91
Rot. Bonds9

About (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one

(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one (PubChem CID 73387699) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one
PubChem CID73387699
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCNC
InChIInChI=1S/C24H30N2O3/c1-3-17-16-20(8-11-22(17)28-15-13-25-2)26-14-12-23(24(26)27)29-21-9-6-19(7-10-21)18-4-5-18/h6-11,16,18,23,25H,3-5,12-15H2,1-2H3/t23-/m0/s1
InChIKeyOMOQHDUTHIEDGG-QHCPKHFHSA-N
XLogP3.91
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one (CID 73387699) is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one is CCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCNC.
What is the InChIKey of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one?
The InChIKey is OMOQHDUTHIEDGG-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-17-16-20(8-11-22(17)28-15-13-25-2)26-14-12-23(24(26)27)29-21-9-6-19(7-10-21)18-4-5-18/h6-11,16,18,23,25H,3-5,12-15H2,1-2H3/t23-/m0/s1.
What are the key properties of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one?
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one has a molecular weight of 394.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(methylamino)ethoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 73387699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).