3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide

C21H23ClN2O3 — CID 16574876

IUPAC3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C21H23ClN2O3/c22-16-6-7-18(24-10-2-1-3-11-24)17(13-16)23-21(25)9-5-15-4-8-19-20(12-15)27-14-26-19/h4,6-8,12-13H,1-3,5,9-11,14H2,(H,23,25)
InChIKeyTXQDLKUCXVVAAP-UHFFFAOYSA-N
MW386.88 g/mol
LogP4.63
Rot. Bonds5

About 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide

3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide (PubChem CID 16574876) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide
PubChem CID16574876
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide
SMILESO=C(CCc1ccc2c(c1)OCO2)Nc1cc(Cl)ccc1N1CCCCC1
InChIInChI=1S/C21H23ClN2O3/c22-16-6-7-18(24-10-2-1-3-11-24)17(13-16)23-21(25)9-5-15-4-8-19-20(12-15)27-14-26-19/h4,6-8,12-13H,1-3,5,9-11,14H2,(H,23,25)
InChIKeyTXQDLKUCXVVAAP-UHFFFAOYSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(5-chloro-2-pyrrolidin-1-ylphenyl)-2-phenylacetamide
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N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid
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CID 41107875
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CID 18266633
N-[5-chloro-2-(4-methylpiperazin-4-ium-1-yl)phenyl]-3-phenylpropanamide
CID 7892322
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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide (CID 16574876) is 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide is O=C(CCc1ccc2c(c1)OCO2)Nc1cc(Cl)ccc1N1CCCCC1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide?
The InChIKey is TXQDLKUCXVVAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c22-16-6-7-18(24-10-2-1-3-11-24)17(13-16)23-21(25)9-5-15-4-8-19-20(12-15)27-14-26-19/h4,6-8,12-13H,1-3,5,9-11,14H2,(H,23,25).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide?
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide has a molecular weight of 386.88 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide is sourced from PubChem (CID 16574876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).