2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

C21H27N3O2 — CID 164629663

IUPAC2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESC[C@@H](c1ccccn1)N(C)Cc1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O2/c1-17(20-7-3-4-12-22-20)23(2)15-18-8-10-19(11-9-18)26-16-21(25)24-13-5-6-14-24/h3-4,7-12,17H,5-6,13-16H2,1-2H3/t17-/m0/s1
InChIKeyRAMIVNMLVPCHQA-KRWDZBQOSA-N
MW353.47 g/mol
LogP3.28
Rot. Bonds7

About 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone

2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 164629663) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID164629663
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone
SMILESC[C@@H](c1ccccn1)N(C)Cc1ccc(OCC(=O)N2CCCC2)cc1
InChIInChI=1S/C21H27N3O2/c1-17(20-7-3-4-12-22-20)23(2)15-18-8-10-19(11-9-18)26-16-21(25)24-13-5-6-14-24/h3-4,7-12,17H,5-6,13-16H2,1-2H3/t17-/m0/s1
InChIKeyRAMIVNMLVPCHQA-KRWDZBQOSA-N
XLogP3.28
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone (CID 164629663) is 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is C[C@@H](c1ccccn1)N(C)Cc1ccc(OCC(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is RAMIVNMLVPCHQA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17(20-7-3-4-12-22-20)23(2)15-18-8-10-19(11-9-18)26-16-21(25)24-13-5-6-14-24/h3-4,7-12,17H,5-6,13-16H2,1-2H3/t17-/m0/s1.
What are the key properties of 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone?
2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 353.47 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[methyl-[(1S)-1-pyridin-2-ylethyl]amino]methyl]phenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 164629663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).