ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate

C21H25N3O3 — CID 3726372

IUPACethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-2-27-20(25)18-8-10-19(11-9-18)22-21(26)24-14-12-23(13-15-24)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,22,26)
InChIKeyAHJKQDWPSZTEBR-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.21
Rot. Bonds5

About ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate

ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate (PubChem CID 3726372) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
PubChem CID3726372
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Nameethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C21H25N3O3/c1-2-27-20(25)18-8-10-19(11-9-18)22-21(26)24-14-12-23(13-15-24)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,22,26)
InChIKeyAHJKQDWPSZTEBR-UHFFFAOYSA-N
XLogP3.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate (CID 3726372) is ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate?
The InChIKey is AHJKQDWPSZTEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-2-27-20(25)18-8-10-19(11-9-18)22-21(26)24-14-12-23(13-15-24)16-17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,22,26).
What are the key properties of ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate?
ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate has a molecular weight of 367.45 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate is sourced from PubChem (CID 3726372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).