N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide

C22H26N2O7 — CID 108551562

IUPACN-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESCOc1ccc(CC(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1OC
InChIInChI=1S/C22H26N2O7/c1-30-18-4-3-13(9-19(18)31-2)10-20(27)24-7-5-15(6-8-24)23-22(29)14-11-16(25)21(28)17(26)12-14/h3-4,9,11-12,15,25-26,28H,5-8,10H2,1-2H3,(H,23,29)
InChIKeyNHSSFTNZTKSMMD-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.78
Rot. Bonds6

About N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide

N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide (PubChem CID 108551562) has the molecular formula C22H26N2O7 and a molecular weight of 430.46 g/mol. Its IUPAC name is N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
PubChem CID108551562
Molecular FormulaC22H26N2O7
Molecular Weight430.46 g/mol
Exact Mass430.17
IUPAC NameN-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESCOc1ccc(CC(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1OC
InChIInChI=1S/C22H26N2O7/c1-30-18-4-3-13(9-19(18)31-2)10-20(27)24-7-5-15(6-8-24)23-22(29)14-11-16(25)21(28)17(26)12-14/h3-4,9,11-12,15,25-26,28H,5-8,10H2,1-2H3,(H,23,29)
InChIKeyNHSSFTNZTKSMMD-UHFFFAOYSA-N
XLogP1.78
TPSA128.56 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3-methylbenzamide
CID 108555406
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-4-(trifluoromethyl)benzamide
CID 108558608
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-1-methylpyrazole-4-carboxamide
CID 47043589
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551512
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108548772
phenyl N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]carbamate
CID 108567349
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]ethanesulfonamide
CID 108567341
3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide
CID 108551555
1-[2-(3,4-dimethoxyphenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 46420365
N-[1-[3-(3,4-dimethoxyphenyl)propanoyl]piperidin-4-yl]-4-(dimethylamino)benzamide
CID 108557972
N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108559154
N-[1-[3-(4-fluorophenyl)propanoyl]piperidin-4-yl]-3,4-dimethoxybenzamide
CID 108935670

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide (CID 108551562) is N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide is COc1ccc(CC(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1OC.
What is the InChIKey of N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The InChIKey is NHSSFTNZTKSMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7/c1-30-18-4-3-13(9-19(18)31-2)10-20(27)24-7-5-15(6-8-24)23-22(29)14-11-16(25)21(28)17(26)12-14/h3-4,9,11-12,15,25-26,28H,5-8,10H2,1-2H3,(H,23,29).
What are the key properties of N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide has a molecular weight of 430.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 108551562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).