2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone

C28H32ClN3O2 — CID 42407046

IUPAC2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone
SMILESCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)COc2ccccc2Cl)CC1
InChIInChI=1S/C28H32ClN3O2/c1-31(20-23-10-7-15-30-19-23)26(18-22-8-3-2-4-9-22)24-13-16-32(17-14-24)28(33)21-34-27-12-6-5-11-25(27)29/h2-12,15,19,24,26H,13-14,16-18,20-21H2,1H3/t26-/m1/s1
InChIKeyOHSHSJNBIGTYMJ-AREMUKBSSA-N
MW478.04 g/mol
LogP5.10
Rot. Bonds9

About 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone

2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone (PubChem CID 42407046) has the molecular formula C28H32ClN3O2 and a molecular weight of 478.04 g/mol. Its IUPAC name is 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone
PubChem CID42407046
Molecular FormulaC28H32ClN3O2
Molecular Weight478.04 g/mol
Exact Mass477.22
IUPAC Name2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone
SMILESCN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)COc2ccccc2Cl)CC1
InChIInChI=1S/C28H32ClN3O2/c1-31(20-23-10-7-15-30-19-23)26(18-22-8-3-2-4-9-22)24-13-16-32(17-14-24)28(33)21-34-27-12-6-5-11-25(27)29/h2-12,15,19,24,26H,13-14,16-18,20-21H2,1H3/t26-/m1/s1
InChIKeyOHSHSJNBIGTYMJ-AREMUKBSSA-N
XLogP5.10
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone with MolForge

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Related Compounds

(4-imidazol-1-ylphenyl)-[4-[(1S)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
CID 26402942
(2,3-dimethylquinoxalin-6-yl)-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]methanone
CID 42277931
1-[4-[1-[(1,3-dimethylpyrazol-4-yl)methyl-methylamino]-2-phenylethyl]piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 45203432
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2-chlorophenoxy)ethanone;hydrochloride
CID 119518980
[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]-(oxolan-2-yl)methanone
CID 45183893
N-[2-(4-fluorophenyl)-1-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 126466837
N-[(4-ethylphenyl)methyl]-1-(3-phenoxypropanoyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 55876010
2-(2-ethoxyphenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 134045109
N-[2-(4-fluorophenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-2-methoxy-N-methylacetamide
CID 45208572
3-(1H-indol-3-yl)-1-[4-[1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]propan-1-one
CID 45212669
1-[4-[hydroxy(pyridin-2-yl)methyl]piperidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 91789092
[5-[[4-[2-(3-methoxyphenyl)-1-[methyl(pyridin-3-ylmethyl)amino]ethyl]piperidin-1-yl]methyl]furan-2-yl]methanol
CID 126465797

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone (CID 42407046) is 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone is CN(Cc1cccnc1)[C@H](Cc1ccccc1)C1CCN(C(=O)COc2ccccc2Cl)CC1.
What is the InChIKey of 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone?
The InChIKey is OHSHSJNBIGTYMJ-AREMUKBSSA-N. The full InChI is InChI=1S/C28H32ClN3O2/c1-31(20-23-10-7-15-30-19-23)26(18-22-8-3-2-4-9-22)24-13-16-32(17-14-24)28(33)21-34-27-12-6-5-11-25(27)29/h2-12,15,19,24,26H,13-14,16-18,20-21H2,1H3/t26-/m1/s1.
What are the key properties of 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone?
2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone has a molecular weight of 478.04 g/mol, XLogP of 5.10, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenoxy)-1-[4-[(1R)-1-[methyl(pyridin-3-ylmethyl)amino]-2-phenylethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 42407046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).