1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone

C19H22ClN3O2 — CID 87666295

IUPAC1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone
SMILESNCc1cccc(C2CCN(C(=O)COc3cccc(Cl)n3)CC2)c1
InChIInChI=1S/C19H22ClN3O2/c20-17-5-2-6-18(22-17)25-13-19(24)23-9-7-15(8-10-23)16-4-1-3-14(11-16)12-21/h1-6,11,15H,7-10,12-13,21H2
InChIKeyQHHXHUFXUPEKMF-UHFFFAOYSA-N
MW359.86 g/mol
LogP2.98
Rot. Bonds5

About 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone

1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone (PubChem CID 87666295) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone.

Molecular Properties

Compound Name1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone
PubChem CID87666295
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone
SMILESNCc1cccc(C2CCN(C(=O)COc3cccc(Cl)n3)CC2)c1
InChIInChI=1S/C19H22ClN3O2/c20-17-5-2-6-18(22-17)25-13-19(24)23-9-7-15(8-10-23)16-4-1-3-14(11-16)12-21/h1-6,11,15H,7-10,12-13,21H2
InChIKeyQHHXHUFXUPEKMF-UHFFFAOYSA-N
XLogP2.98
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
2-[3-[[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methyl]phenoxy]-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 123491505
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(3,4-dichlorophenyl)ethanone;2,2,2-trifluoroacetic acid
CID 69028590
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-5-phenylpentan-1-one
CID 23587223
4-[3-(aminomethyl)phenyl]-N-[(3,4-dichlorophenyl)methyl]piperidine-1-carboxamide
CID 23587403
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 23587168
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-4-phenylbut-3-en-1-one
CID 74066906
[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
CID 67115113
(2-amino-3,5-dichlorophenyl)-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]methanone
CID 23587256
4-[3-(aminomethyl)phenyl]-N-phenylpiperidine-1-carboxamide
CID 141045958
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone?
The IUPAC name of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone (CID 87666295) is 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone.
What is the SMILES notation for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone?
The canonical SMILES for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone is NCc1cccc(C2CCN(C(=O)COc3cccc(Cl)n3)CC2)c1.
What is the InChIKey of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone?
The InChIKey is QHHXHUFXUPEKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c20-17-5-2-6-18(22-17)25-13-19(24)23-9-7-15(8-10-23)16-4-1-3-14(11-16)12-21/h1-6,11,15H,7-10,12-13,21H2.
What are the key properties of 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone?
1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone has a molecular weight of 359.86 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-[(6-chloro-2-pyridinyl)oxy]ethanone is sourced from PubChem (CID 87666295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).