[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone

C22H29N3O3 — CID 45249482

IUPAC[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc(CCN(C)C2CCCN(C(=O)c3ccccn3)C2)cc1OC
InChIInChI=1S/C22H29N3O3/c1-24(14-11-17-9-10-20(27-2)21(15-17)28-3)18-7-6-13-25(16-18)22(26)19-8-4-5-12-23-19/h4-5,8-10,12,15,18H,6-7,11,13-14,16H2,1-3H3
InChIKeyJUDJCIXPJJKCJD-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.88
Rot. Bonds7

About [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone

[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 45249482) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
PubChem CID45249482
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone
SMILESCOc1ccc(CCN(C)C2CCCN(C(=O)c3ccccn3)C2)cc1OC
InChIInChI=1S/C22H29N3O3/c1-24(14-11-17-9-10-20(27-2)21(15-17)28-3)18-7-6-13-25(16-18)22(26)19-8-4-5-12-23-19/h4-5,8-10,12,15,18H,6-7,11,13-14,16H2,1-3H3
InChIKeyJUDJCIXPJJKCJD-UHFFFAOYSA-N
XLogP2.88
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 42210448
6-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 45245181
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoacetamide
CID 95726350
[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(2-methylfuran-3-yl)methanone
CID 26399742
[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 42594284
2-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]pyridine-3-carboxylic acid
CID 95897270
[2-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-2-oxoethyl]urea
CID 95718580
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 42215175
ethyl 2-[[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidine-1-carbonyl]amino]acetate
CID 45222381
1-[(3R)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(1,2-oxazolidin-2-yl)propan-1-one
CID 42210650
1-[(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-one
CID 42384211
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperidin-3-amine
CID 28850381

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone (CID 45249482) is [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone is COc1ccc(CCN(C)C2CCCN(C(=O)c3ccccn3)C2)cc1OC.
What is the InChIKey of [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is JUDJCIXPJJKCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-24(14-11-17-9-10-20(27-2)21(15-17)28-3)18-7-6-13-25(16-18)22(26)19-8-4-5-12-23-19/h4-5,8-10,12,15,18H,6-7,11,13-14,16H2,1-3H3.
What are the key properties of [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone?
[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 383.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]piperidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 45249482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).