1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid

C21H23N3O5 — CID 122076825

IUPAC1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(COc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1)Nc1ccccc1
InChIInChI=1S/C21H23N3O5/c25-19(22-16-7-2-1-3-8-16)14-29-18-10-4-9-17(12-18)23-21(28)24-11-5-6-15(13-24)20(26)27/h1-4,7-10,12,15H,5-6,11,13-14H2,(H,22,25)(H,23,28)(H,26,27)
InChIKeyMLCFDTXEMMADNO-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.03
Rot. Bonds6

About 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid

1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122076825) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122076825
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESO=C(COc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1)Nc1ccccc1
InChIInChI=1S/C21H23N3O5/c25-19(22-16-7-2-1-3-8-16)14-29-18-10-4-9-17(12-18)23-21(28)24-11-5-6-15(13-24)20(26)27/h1-4,7-10,12,15H,5-6,11,13-14H2,(H,22,25)(H,23,28)(H,26,27)
InChIKeyMLCFDTXEMMADNO-UHFFFAOYSA-N
XLogP3.03
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(2-methoxyethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122076774
1-[(3-prop-2-ynoxyphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122079740
1-[[3-(2-methylpropoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122076727
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(cyclopropylmethylamino)acetamide
CID 119723904
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 1-(phenylcarbamoyl)piperidine-3-carboxylate
CID 55426324
1-[[3-(oxolan-2-ylmethoxy)phenyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122075805
(3S)-3-[[[2-(2-fluorophenoxy)acetyl]amino]carbamoyl]-N-phenylpiperidine-1-carboxamide
CID 9085857
1-[(3-propanoylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087292
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid (CID 122076825) is 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid is O=C(COc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1)Nc1ccccc1.
What is the InChIKey of 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is MLCFDTXEMMADNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5/c25-19(22-16-7-2-1-3-8-16)14-29-18-10-4-9-17(12-18)23-21(28)24-11-5-6-15(13-24)20(26)27/h1-4,7-10,12,15H,5-6,11,13-14H2,(H,22,25)(H,23,28)(H,26,27).
What are the key properties of 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-anilino-2-oxoethoxy)phenyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122076825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).