4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide

C22H26N2O6 — CID 108553607

IUPAC4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide
SMILESO=C(CCCOc1ccccc1)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C22H26N2O6/c25-18-13-15(14-19(26)21(18)28)22(29)24-10-8-16(9-11-24)23-20(27)7-4-12-30-17-5-2-1-3-6-17/h1-3,5-6,13-14,16,25-26,28H,4,7-12H2,(H,23,27)
InChIKeyHPMXBYOGMBVTJD-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.38
Rot. Bonds7

About 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide

4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide (PubChem CID 108553607) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide.

Molecular Properties

Compound Name4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide
PubChem CID108553607
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide
SMILESO=C(CCCOc1ccccc1)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1
InChIInChI=1S/C22H26N2O6/c25-18-13-15(14-19(26)21(18)28)22(29)24-10-8-16(9-11-24)23-20(27)7-4-12-30-17-5-2-1-3-6-17/h1-3,5-6,13-14,16,25-26,28H,4,7-12H2,(H,23,27)
InChIKeyHPMXBYOGMBVTJD-UHFFFAOYSA-N
XLogP2.38
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]-4-phenoxybutanamide
CID 108553625
prop-2-enyl 4-(4-phenoxybutanoylamino)piperidine-1-carboxylate
CID 108561202
4-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 108545712
4-(4-phenoxybutanoylamino)-N-phenylpiperidine-1-carboxamide
CID 51324376
3-phenoxy-1-[4-(3,4,5-trihydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 108534866
N-[1-(3-methoxypropanoyl)piperidin-4-yl]-4-phenoxybutanamide
CID 108553641
N-[1-[4-(dimethylamino)benzoyl]piperidin-4-yl]-3-phenoxypropanamide
CID 108554961
4-phenoxy-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]butanamide
CID 108561185
2-(2-ethoxyphenoxy)-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]acetamide
CID 108552625
4-(4-methylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]butanamide
CID 108553445
N-[1-(4-phenoxybutanoyl)piperidin-4-yl]-2-phenylacetamide
CID 108551285
N-[1-(2-chlorobenzoyl)piperidin-4-yl]-3-phenoxypropanamide
CID 108554888

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide?
The IUPAC name of 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide (CID 108553607) is 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide.
What is the SMILES notation for 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide?
The canonical SMILES for 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide is O=C(CCCOc1ccccc1)NC1CCN(C(=O)c2cc(O)c(O)c(O)c2)CC1.
What is the InChIKey of 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide?
The InChIKey is HPMXBYOGMBVTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6/c25-18-13-15(14-19(26)21(18)28)22(29)24-10-8-16(9-11-24)23-20(27)7-4-12-30-17-5-2-1-3-6-17/h1-3,5-6,13-14,16,25-26,28H,4,7-12H2,(H,23,27).
What are the key properties of 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide?
4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide has a molecular weight of 414.46 g/mol, XLogP of 2.38, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-N-[1-(3,4,5-trihydroxybenzoyl)piperidin-4-yl]butanamide is sourced from PubChem (CID 108553607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).