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

C26H34N2O3 — CID 118284297

IUPAC(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN(C)CC
InChIInChI=1S/C26H34N2O3/c1-4-19-18-22(10-13-24(19)30-17-16-27(3)5-2)28-15-14-25(26(28)29)31-23-11-8-21(9-12-23)20-6-7-20/h8-13,18,20,25H,4-7,14-17H2,1-3H3/t25-/m0/s1
InChIKeyVPNNIPMZPWBPRR-VWLOTQADSA-N
MW422.57 g/mol
LogP4.64
Rot. Bonds10

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

(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one (PubChem CID 118284297) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one
PubChem CID118284297
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN(C)CC
InChIInChI=1S/C26H34N2O3/c1-4-19-18-22(10-13-24(19)30-17-16-27(3)5-2)28-15-14-25(26(28)29)31-23-11-8-21(9-12-23)20-6-7-20/h8-13,18,20,25H,4-7,14-17H2,1-3H3/t25-/m0/s1
InChIKeyVPNNIPMZPWBPRR-VWLOTQADSA-N
XLogP4.64
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one (CID 118284297) is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one is CCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN(C)CC.
What is the InChIKey of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one?
The InChIKey is VPNNIPMZPWBPRR-VWLOTQADSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-4-19-18-22(10-13-24(19)30-17-16-27(3)5-2)28-15-14-25(26(28)29)31-23-11-8-21(9-12-23)20-6-7-20/h8-13,18,20,25H,4-7,14-17H2,1-3H3/t25-/m0/s1.
What are the key properties of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one?
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one has a molecular weight of 422.57 g/mol, XLogP of 4.64, 10 rotatable bonds, 0 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-[ethyl(methyl)amino]ethoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 118284297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).