[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C21H26N2O3 — CID 124613165

IUPAC[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccccc1Oc1ccccc1C(=O)N1CC[C@@H](CNC)C1
InChIInChI=1S/C21H26N2O3/c1-3-25-19-10-6-7-11-20(19)26-18-9-5-4-8-17(18)21(24)23-13-12-16(15-23)14-22-2/h4-11,16,22H,3,12-15H2,1-2H3/t16-/m0/s1
InChIKeyBVSSWCPTPSYCTL-INIZCTEOSA-N
MW354.45 g/mol
LogP3.56
Rot. Bonds7

About [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 124613165) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID124613165
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCCOc1ccccc1Oc1ccccc1C(=O)N1CC[C@@H](CNC)C1
InChIInChI=1S/C21H26N2O3/c1-3-25-19-10-6-7-11-20(19)26-18-9-5-4-8-17(18)21(24)23-13-12-16(15-23)14-22-2/h4-11,16,22H,3,12-15H2,1-2H3/t16-/m0/s1
InChIKeyBVSSWCPTPSYCTL-INIZCTEOSA-N
XLogP3.56
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone
CID 124611885
[2-(3-bromophenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124613114
(2-cyclohexyloxyphenyl)-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 125147466
(2-methoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63248507
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1,3-thiazol-4-ylmethoxy)phenyl]methanone
CID 125146059
[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]-(2-propylsulfonylphenyl)methanone
CID 124613094
(4-ethoxyphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 55168284
(2-ethoxyphenyl)-[3-ethyl-4-(methylamino)piperidin-1-yl]methanone
CID 114506351
(3,4-diethoxyphenyl)-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543155
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(2-ethoxyphenoxy)phenyl]methanone;hydrochloride
CID 119663930
(2-ethoxyphenyl)-[3-[[4-(4-fluorophenyl)phenoxy]methyl]pyrrolidin-1-yl]methanone
CID 67405945
[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-(2-ethoxyphenyl)methanone
CID 121022721

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 124613165) is [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CCOc1ccccc1Oc1ccccc1C(=O)N1CC[C@@H](CNC)C1.
What is the InChIKey of [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is BVSSWCPTPSYCTL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-3-25-19-10-6-7-11-20(19)26-18-9-5-4-8-17(18)21(24)23-13-12-16(15-23)14-22-2/h4-11,16,22H,3,12-15H2,1-2H3/t16-/m0/s1.
What are the key properties of [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 354.45 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyphenoxy)phenyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124613165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).