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

C22H26N2O6 — CID 108551499

IUPACN-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESCc1cccc(OCC(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)c1C
InChIInChI=1S/C22H26N2O6/c1-13-4-3-5-19(14(13)2)30-12-20(27)24-8-6-16(7-9-24)23-22(29)15-10-17(25)21(28)18(26)11-15/h3-5,10-11,16,25-26,28H,6-9,12H2,1-2H3,(H,23,29)
InChIKeyNWHFNMNLTRFDDY-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.22
Rot. Bonds5

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

N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide (PubChem CID 108551499) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide.

Molecular Properties

Compound NameN-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
PubChem CID108551499
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC NameN-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide
SMILESCc1cccc(OCC(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)c1C
InChIInChI=1S/C22H26N2O6/c1-13-4-3-5-19(14(13)2)30-12-20(27)24-8-6-16(7-9-24)23-22(29)15-10-17(25)21(28)18(26)11-15/h3-5,10-11,16,25-26,28H,6-9,12H2,1-2H3,(H,23,29)
InChIKeyNWHFNMNLTRFDDY-UHFFFAOYSA-N
XLogP2.22
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.22
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

4-chloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108550145
2,5-dichloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]benzamide
CID 108554594
N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-2-methoxybenzamide
CID 108549210
2-chloro-N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]propanamide
CID 108565064
N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]pyridine-2-carboxamide
CID 108557840
2-chloroethyl N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]carbamate
CID 108565062
1-[2-(2,3-dimethylphenoxy)acetyl]-4-(dimethylsulfamoylamino)piperidine
CID 108565042
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
ethyl 4-oxo-4-[4-[(3,4,5-trihydroxybenzoyl)amino]piperidin-1-yl]butanoate
CID 108560175
2-(2,3-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 138623960
N-(1-butanoylpiperidin-4-yl)-2-(2,3-dimethylphenoxy)acetamide
CID 108560809

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The IUPAC name of N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide (CID 108551499) is N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide.
What is the SMILES notation for N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The canonical SMILES for N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide is Cc1cccc(OCC(=O)N2CCC(NC(=O)c3cc(O)c(O)c(O)c3)CC2)c1C.
What is the InChIKey of N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
The InChIKey is NWHFNMNLTRFDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-13-4-3-5-19(14(13)2)30-12-20(27)24-8-6-16(7-9-24)23-22(29)15-10-17(25)21(28)18(26)11-15/h3-5,10-11,16,25-26,28H,6-9,12H2,1-2H3,(H,23,29).
What are the key properties of N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide?
N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide has a molecular weight of 414.46 g/mol, XLogP of 2.22, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4,5-trihydroxybenzamide is sourced from PubChem (CID 108551499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).