1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

C21H22Cl2N2O4 — CID 41443439

IUPAC1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)Nc2ccccc2O)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-13(29-19-7-6-15(22)12-16(19)23)21(28)25-10-8-14(9-11-25)20(27)24-17-4-2-3-5-18(17)26/h2-7,12-14,26H,8-11H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyJKTKNQUGRBQVQB-ZDUSSCGKSA-N
MW437.32 g/mol
LogP4.34
Rot. Bonds5

About 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide

1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (PubChem CID 41443439) has the molecular formula C21H22Cl2N2O4 and a molecular weight of 437.32 g/mol. Its IUPAC name is 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
PubChem CID41443439
Molecular FormulaC21H22Cl2N2O4
Molecular Weight437.32 g/mol
Exact Mass436.10
IUPAC Name1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
SMILESC[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)Nc2ccccc2O)CC1
InChIInChI=1S/C21H22Cl2N2O4/c1-13(29-19-7-6-15(22)12-16(19)23)21(28)25-10-8-14(9-11-25)20(27)24-17-4-2-3-5-18(17)26/h2-7,12-14,26H,8-11H2,1H3,(H,24,27)/t13-/m0/s1
InChIKeyJKTKNQUGRBQVQB-ZDUSSCGKSA-N
XLogP4.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.32
LogP ≤ 54.34
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-[2-(4-bromophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide
CID 42920350
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
2-(2,4-dichlorophenoxy)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]propan-1-one
CID 47018486
N-[2-(2,4-dichlorophenoxy)phenyl]-1-(3-methylbutanoyl)piperidine-4-carboxamide
CID 15951868
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
2-(2,4-dichlorophenoxy)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370957
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
2-(2-chlorophenoxy)-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43417497
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301
1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 124695068
2-(2,4-dichlorophenoxy)-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 60559245

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide (CID 41443439) is 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is C[C@H](Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(C(=O)Nc2ccccc2O)CC1.
What is the InChIKey of 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
The InChIKey is JKTKNQUGRBQVQB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H22Cl2N2O4/c1-13(29-19-7-6-15(22)12-16(19)23)21(28)25-10-8-14(9-11-25)20(27)24-17-4-2-3-5-18(17)26/h2-7,12-14,26H,8-11H2,1H3,(H,24,27)/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide?
1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide has a molecular weight of 437.32 g/mol, XLogP of 4.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(2,4-dichlorophenoxy)propanoyl]-N-(2-hydroxyphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 41443439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).