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

C22H26N2O6 — CID 108551512

IUPACN-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESCCOc1ccc(CC(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C22H26N2O6/c1-2-30-17-5-3-14(4-6-17)11-20(27)24-9-7-16(8-10-24)23-22(29)15-12-18(25)21(28)19(26)13-15/h3-6,12-13,16,25-26,28H,2,7-11H2,1H3,(H,23,29)
InChIKeyURFMNLUWUMWTOO-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.17
Rot. Bonds6

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

N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide (PubChem CID 108551512) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
PubChem CID108551512
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC NameN-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESCCOc1ccc(CC(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1
InChIInChI=1S/C22H26N2O6/c1-2-30-17-5-3-14(4-6-17)11-20(27)24-9-7-16(8-10-24)23-22(29)15-12-18(25)21(28)19(26)13-15/h3-6,12-13,16,25-26,28H,2,7-11H2,1H3,(H,23,29)
InChIKeyURFMNLUWUMWTOO-UHFFFAOYSA-N
XLogP2.17
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3-fluorobenzamide
CID 108557500
N-[1-[2-(3,4-dimethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
CID 108551562
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555615
2-(4-ethoxyphenyl)-N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]acetamide
CID 108553901
2,2-dichloro-N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]acetamide
CID 108565559
2-cyano-N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]acetamide
CID 108548382
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]thiophene-2-carboxamide
CID 108555920
ethyl 4-oxo-4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidin-1-yl]butanoate
CID 108560175
2-(4-ethoxyphenoxy)-N-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]acetamide
CID 108556268
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4-ethoxyphenyl)ethanone;hydrochloride
CID 119621601
3,4,5-trihydroxy-N-[1-(4-oxopentanoyl)piperidin-4-yl]benzamide
CID 108551555
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-4-(4-methylphenyl)-4-oxobutanamide
CID 108552056

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide (CID 108551512) is N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide is CCOc1ccc(CC(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)cc1.
What is the InChIKey of N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The InChIKey is URFMNLUWUMWTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-2-30-17-5-3-14(4-6-17)11-20(27)24-9-7-16(8-10-24)23-22(29)15-12-18(25)21(28)19(26)13-15/h3-6,12-13,16,25-26,28H,2,7-11H2,1H3,(H,23,29).
What are the key properties of N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide has a molecular weight of 414.46 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-ethoxyphenyl)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 108551512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).