N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide

C22H27N3O3 — CID 72933207

IUPACN-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)nc1
InChIInChI=1S/C22H27N3O3/c1-16(26)23-12-18-5-7-21(24-13-18)25-9-3-8-22(2,14-25)11-17-4-6-19-20(10-17)28-15-27-19/h4-7,10,13H,3,8-9,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyHXUJGQWTSNKZMT-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.30
Rot. Bonds5

About N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide

N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide (PubChem CID 72933207) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide
PubChem CID72933207
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC NameN-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)nc1
InChIInChI=1S/C22H27N3O3/c1-16(26)23-12-18-5-7-21(24-13-18)25-9-3-8-22(2,14-25)11-17-4-6-19-20(10-17)28-15-27-19/h4-7,10,13H,3,8-9,11-12,14-15H2,1-2H3,(H,23,26)
InChIKeyHXUJGQWTSNKZMT-UHFFFAOYSA-N
XLogP3.30
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72879323
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]guanidine
CID 111843418
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-pyridin-4-ylmethanone
CID 72853989
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(2-cyclopropylpyrimidin-5-yl)methanone
CID 72855672
3-(1,3-benzodioxol-5-yl)-N-[(6-morpholin-4-yl-3-pyridinyl)methyl]propanamide
CID 17489922
2-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-5-ethyl-1,3,4-thiadiazole
CID 97140255
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(5-chloro-3-pyridinyl)methanone
CID 97268263
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-[2-(dimethylamino)-4-methylpyrimidin-5-yl]methanone
CID 97285128
[(3S)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-5-yl)methanone
CID 97143767
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111843381
[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-(4-chloro-1-methylpyrazol-3-yl)methanone
CID 72849497
1-[(3R)-3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 97141221

Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide?
The IUPAC name of N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide (CID 72933207) is N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide.
What is the SMILES notation for N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide?
The canonical SMILES for N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide is CC(=O)NCc1ccc(N2CCCC(C)(Cc3ccc4c(c3)OCO4)C2)nc1.
What is the InChIKey of N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide?
The InChIKey is HXUJGQWTSNKZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16(26)23-12-18-5-7-21(24-13-18)25-9-3-8-22(2,14-25)11-17-4-6-19-20(10-17)28-15-27-19/h4-7,10,13H,3,8-9,11-12,14-15H2,1-2H3,(H,23,26).
What are the key properties of N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide?
N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide has a molecular weight of 381.48 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-(1,3-benzodioxol-5-ylmethyl)-3-methylpiperidin-1-yl]-3-pyridinyl]methyl]acetamide is sourced from PubChem (CID 72933207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).