ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate

C24H29N3O4 — CID 5305807

IUPACethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C24H29N3O4/c1-2-31-24(30)20-10-12-21(13-11-20)26-23(29)22(28)25-16-18-6-8-19(9-7-18)17-27-14-4-3-5-15-27/h6-13H,2-5,14-17H2,1H3,(H,25,28)(H,26,29)
InChIKeyWPNVZPZFAHYIAN-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.10
Rot. Bonds7

About ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate

ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate (PubChem CID 5305807) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate
PubChem CID5305807
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1
InChIInChI=1S/C24H29N3O4/c1-2-31-24(30)20-10-12-21(13-11-20)26-23(29)22(28)25-16-18-6-8-19(9-7-18)17-27-14-4-3-5-15-27/h6-13H,2-5,14-17H2,1H3,(H,25,28)(H,26,29)
InChIKeyWPNVZPZFAHYIAN-UHFFFAOYSA-N
XLogP3.10
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-(2-piperidin-1-ylethoxycarbonylamino)benzoate
CID 23276159
ethyl 4-[[4-[(4-methylpiperidin-1-yl)methyl]benzoyl]amino]benzoate
CID 92678317
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
ethyl 4-[[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetyl]amino]benzoate
CID 22195938
4-(piperidin-1-ylmethyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 24654968
ethyl 4-[[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]methyl]benzoate;hydroiodide
CID 111415842
ethyl 4-[[(3S)-1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]methylcarbamoylamino]benzoate
CID 92717407
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
ethyl 4-(1,4,7-triazonan-1-ylmethyl)benzoate
CID 165144357
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
ethyl 4-[(4-fluorophenyl)methylcarbamoylamino]benzoate
CID 108867631
N-[(4-chlorophenyl)methyl]-N'-(4-piperidin-1-ylphenyl)oxamide
CID 108507754

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate (CID 5305807) is ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)NCc2ccc(CN3CCCCC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate?
The InChIKey is WPNVZPZFAHYIAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-2-31-24(30)20-10-12-21(13-11-20)26-23(29)22(28)25-16-18-6-8-19(9-7-18)17-27-14-4-3-5-15-27/h6-13H,2-5,14-17H2,1H3,(H,25,28)(H,26,29).
What are the key properties of ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate?
ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate has a molecular weight of 423.51 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 5305807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).