1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone

C21H25N5O2 — CID 119164166

IUPAC1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone
SMILESCC(NCc1ccccc1OCC(=O)N1CCCC1)c1nnc2ccccn12
InChIInChI=1S/C21H25N5O2/c1-16(21-24-23-19-10-4-5-13-26(19)21)22-14-17-8-2-3-9-18(17)28-15-20(27)25-11-6-7-12-25/h2-5,8-10,13,16,22H,6-7,11-12,14-15H2,1H3
InChIKeyZPKKMFZNAHBLMO-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.58
Rot. Bonds7

About 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone

1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone (PubChem CID 119164166) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone
PubChem CID119164166
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone
SMILESCC(NCc1ccccc1OCC(=O)N1CCCC1)c1nnc2ccccn12
InChIInChI=1S/C21H25N5O2/c1-16(21-24-23-19-10-4-5-13-26(19)21)22-14-17-8-2-3-9-18(17)28-15-20(27)25-11-6-7-12-25/h2-5,8-10,13,16,22H,6-7,11-12,14-15H2,1H3
InChIKeyZPKKMFZNAHBLMO-UHFFFAOYSA-N
XLogP2.58
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 111469398
(1R)-N-[(2-chlorophenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697737
3-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]benzene-1,2-diol
CID 61317861
2-bromo-6-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenol
CID 61390944
2-[2-[(2-ethylbutylamino)methyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 119124991
(1R)-N-[(2,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697735
2-(2-benzylphenoxy)-1-[4-([1,2,4]triazolo[4,3-a]pyridin-3-yl)piperidin-1-yl]ethanone
CID 17430734
2-[2-(1-hydroxyethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 43504036
2-(2-benzylphenoxy)-1-pyrrolidin-1-ylethanone
CID 78760780
2-[(2-ethoxyphenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115591500
(1S)-N-[(3,4-dimethoxyphenyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 26697749
N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-yn-1-amine
CID 60720945

Frequently Asked Questions

What is the IUPAC name of 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone?
The IUPAC name of 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone (CID 119164166) is 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone.
What is the SMILES notation for 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone?
The canonical SMILES for 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone is CC(NCc1ccccc1OCC(=O)N1CCCC1)c1nnc2ccccn12.
What is the InChIKey of 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone?
The InChIKey is ZPKKMFZNAHBLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-16(21-24-23-19-10-4-5-13-26(19)21)22-14-17-8-2-3-9-18(17)28-15-20(27)25-11-6-7-12-25/h2-5,8-10,13,16,22H,6-7,11-12,14-15H2,1H3.
What are the key properties of 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone?
1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone has a molecular weight of 379.46 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrolidin-1-yl-2-[2-[[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylamino]methyl]phenoxy]ethanone is sourced from PubChem (CID 119164166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).