1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

C21H23BrN2O4 — CID 42920350

IUPAC1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC(C(=O)Nc2ccccc2O)CC1
InChIInChI=1S/C21H23BrN2O4/c1-14(28-17-8-6-16(22)7-9-17)21(27)24-12-10-15(11-13-24)20(26)23-18-4-2-3-5-19(18)25/h2-9,14-15,25H,10-13H2,1H3,(H,23,26)
InChIKeyTUUOARPHCFZPMZ-UHFFFAOYSA-N
MW447.33 g/mol
LogP3.80
Rot. Bonds5

About 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (PubChem CID 42920350) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
PubChem CID42920350
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
SMILESCC(Oc1ccc(Br)cc1)C(=O)N1CCC(C(=O)Nc2ccccc2O)CC1
InChIInChI=1S/C21H23BrN2O4/c1-14(28-17-8-6-16(22)7-9-17)21(27)24-12-10-15(11-13-24)20(26)23-18-4-2-3-5-19(18)25/h2-9,14-15,25H,10-13H2,1H3,(H,23,26)
InChIKeyTUUOARPHCFZPMZ-UHFFFAOYSA-N
XLogP3.80
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 41443439
2-(4-bromophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43391848
1-[(2R)-2-(4-fluorophenoxy)propanoyl]-N-phenylpiperidine-4-carboxamide
CID 41499825
(2R)-2-[4-(4-bromophenyl)phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 8587224
2-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916938
methyl 1-(2-phenoxypropanoyl)piperidine-4-carboxylate
CID 3927625
2-(4-bromophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66261639
1-(2,2-dimethylpropanoyl)-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 18126290
1-[2-[[4-(difluoromethoxy)benzoyl]amino]acetyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 41443703
1-[(2S)-2-aminopropanoyl]-N-(2-bromophenyl)piperidine-4-carboxamide;hydrochloride
CID 119314721
2-(4-bromophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 55065748
(2R)-2-(4-bromophenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 124613300

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (CID 42920350) is 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is CC(Oc1ccc(Br)cc1)C(=O)N1CCC(C(=O)Nc2ccccc2O)CC1.
What is the InChIKey of 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The InChIKey is TUUOARPHCFZPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c1-14(28-17-8-6-16(22)7-9-17)21(27)24-12-10-15(11-13-24)20(26)23-18-4-2-3-5-19(18)25/h2-9,14-15,25H,10-13H2,1H3,(H,23,26).
What are the key properties of 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide has a molecular weight of 447.33 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 42920350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).