[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

C23H26ClN3O4 — CID 55925646

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H26ClN3O4/c1-16(25-22(29)19-7-3-4-8-20(19)24)23(30)31-15-21(28)26-17-9-11-18(12-10-17)27-13-5-2-6-14-27/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,25,29)(H,26,28)/t16-/m0/s1
InChIKeyYWSIIQQPXIWMJV-INIZCTEOSA-N
MW443.93 g/mol
LogP3.63
Rot. Bonds7

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (PubChem CID 55925646) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
PubChem CID55925646
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
SMILESC[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C23H26ClN3O4/c1-16(25-22(29)19-7-3-4-8-20(19)24)23(30)31-15-21(28)26-17-9-11-18(12-10-17)27-13-5-2-6-14-27/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,25,29)(H,26,28)/t16-/m0/s1
InChIKeyYWSIIQQPXIWMJV-INIZCTEOSA-N
XLogP3.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925743
[2-(4-methylsulfanylanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 55925854
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570560
N-[4-(azepan-1-yl)phenyl]-2-(2-chlorophenoxy)acetamide
CID 7582236
2-(2-chlorophenoxy)-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922500
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 154773903
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2,4-dichlorobenzoate
CID 7857974
[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
CID 26745917
[2-(2,5-difluoroanilino)-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate
CID 7570685
[2-[4-(4-benzylpiperazin-1-yl)anilino]-2-oxoethyl] 2-chlorobenzoate
CID 46508962
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]propanoate
CID 55307063
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3,5-dichlorobenzoate
CID 7665105

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate (CID 55925646) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is C[C@H](NC(=O)c1ccccc1Cl)C(=O)OCC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
The InChIKey is YWSIIQQPXIWMJV-INIZCTEOSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-16(25-22(29)19-7-3-4-8-20(19)24)23(30)31-15-21(28)26-17-9-11-18(12-10-17)27-13-5-2-6-14-27/h3-4,7-12,16H,2,5-6,13-15H2,1H3,(H,25,29)(H,26,28)/t16-/m0/s1.
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate has a molecular weight of 443.93 g/mol, XLogP of 3.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (2S)-2-[(2-chlorobenzoyl)amino]propanoate is sourced from PubChem (CID 55925646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).