methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate

C22H25N3O4 — CID 108956300

IUPACmethyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H25N3O4/c1-29-22(28)18-7-3-4-8-19(18)24-21(27)15-20(26)23-16-9-11-17(12-10-16)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyGYXJMEBNESQJSH-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.43
Rot. Bonds6

About methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate

methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate (PubChem CID 108956300) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
PubChem CID108956300
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Namemethyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C22H25N3O4/c1-29-22(28)18-7-3-4-8-19(18)24-21(27)15-20(26)23-16-9-11-17(12-10-16)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,23,26)(H,24,27)
InChIKeyGYXJMEBNESQJSH-UHFFFAOYSA-N
XLogP3.43
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[2-oxo-2-(4-pyrrolidin-1-ylanilino)ethyl]amino]benzoate
CID 55434513
N'-(2-chlorophenyl)-N-(4-piperidin-1-ylphenyl)propanediamide
CID 108954901
methyl 2-[(2-piperidin-1-ylacetyl)amino]benzoate
CID 892472
methyl 2-[[3-[4-(4-methylpiperazin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041344
N-(4-pyrrolidin-1-ylphenyl)-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108956040
methyl 2-[[4-(4-methylpiperidin-1-yl)phenyl]carbamoylamino]benzoate
CID 108992322
methyl 2-[[3-[4-(4-methylpiperidin-1-yl)anilino]-3-oxopropyl]amino]benzoate
CID 109041342
methyl 4-[[2-(4-piperidin-1-ylphenyl)acetyl]amino]benzoate
CID 110409606
methyl 2-[[4-[4-(4-phenylbutanoylamino)phenyl]piperazine-1-carbonyl]amino]benzoate
CID 58258510
methyl 2-[[3-(2,6-dichloroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956315
3-(2-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)propanamide
CID 109039433
N-(4-pyrrolidin-1-ylphenyl)-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108956501

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate (CID 108956300) is methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CC(=O)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate?
The InChIKey is GYXJMEBNESQJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-29-22(28)18-7-3-4-8-19(18)24-21(27)15-20(26)23-16-9-11-17(12-10-16)25-13-5-2-6-14-25/h3-4,7-12H,2,5-6,13-15H2,1H3,(H,23,26)(H,24,27).
What are the key properties of methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate?
methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate has a molecular weight of 395.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-oxo-3-(4-piperidin-1-ylanilino)propanoyl]amino]benzoate is sourced from PubChem (CID 108956300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).