2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C25H32ClN3O2 — CID 32663181

IUPAC2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccccc1CNC[C@H](c1ccccc1Cl)N1CCCC1)N1CCCC1
InChIInChI=1S/C25H32ClN3O2/c26-22-11-3-2-10-21(22)23(28-13-5-6-14-28)18-27-17-20-9-1-4-12-24(20)31-19-25(30)29-15-7-8-16-29/h1-4,9-12,23,27H,5-8,13-19H2/t23-/m1/s1
InChIKeyKAVDHBQAABMJDZ-HSZRJFAPSA-N
MW442.00 g/mol
LogP4.27
Rot. Bonds9

About 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 32663181) has the molecular formula C25H32ClN3O2 and a molecular weight of 442.00 g/mol. Its IUPAC name is 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID32663181
Molecular FormulaC25H32ClN3O2
Molecular Weight442.00 g/mol
Exact Mass441.22
IUPAC Name2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccccc1CNC[C@H](c1ccccc1Cl)N1CCCC1)N1CCCC1
InChIInChI=1S/C25H32ClN3O2/c26-22-11-3-2-10-21(22)23(28-13-5-6-14-28)18-27-17-20-9-1-4-12-24(20)31-19-25(30)29-15-7-8-16-29/h1-4,9-12,23,27H,5-8,13-19H2/t23-/m1/s1
InChIKeyKAVDHBQAABMJDZ-HSZRJFAPSA-N
XLogP4.27
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(2-ethylbutylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119124991
2-[2-[[[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 47008163
2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
2-[2-[[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119128849
2-[2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119109310
N-[(2R)-2-(azepan-1-yl)-2-(2-chlorophenyl)ethyl]-2-(2,3-dimethylphenoxy)acetamide
CID 35043945
2-[3-chloro-2-(ethylaminomethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 114319012
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 55563553
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-2-naphthalen-1-ylacetamide
CID 35043919
2-[2-(2-aminoethyl)phenoxy]-1-piperidin-1-ylethanone
CID 54931191

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 32663181) is 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is O=C(COc1ccccc1CNC[C@H](c1ccccc1Cl)N1CCCC1)N1CCCC1.
What is the InChIKey of 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is KAVDHBQAABMJDZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H32ClN3O2/c26-22-11-3-2-10-21(22)23(28-13-5-6-14-28)18-27-17-20-9-1-4-12-24(20)31-19-25(30)29-15-7-8-16-29/h1-4,9-12,23,27H,5-8,13-19H2/t23-/m1/s1.
What are the key properties of 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 442.00 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[(2S)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 32663181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).