ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate

C21H25N3O4 — CID 2212346

IUPACethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-3-28-20(25)16-7-9-17(10-8-16)22-21(26)24-13-11-23(12-14-24)18-5-4-6-19(15-18)27-2/h4-10,15H,3,11-14H2,1-2H3,(H,22,26)
InChIKeyFUQQCYJKTKEXQD-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.23
Rot. Bonds5

About ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate

ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 2212346) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID2212346
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1
InChIInChI=1S/C21H25N3O4/c1-3-28-20(25)16-7-9-17(10-8-16)22-21(26)24-13-11-23(12-14-24)18-5-4-6-19(15-18)27-2/h4-10,15H,3,11-14H2,1-2H3,(H,22,26)
InChIKeyFUQQCYJKTKEXQD-UHFFFAOYSA-N
XLogP3.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate (CID 2212346) is ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N2CCN(c3cccc(OC)c3)CC2)cc1.
What is the InChIKey of ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is FUQQCYJKTKEXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-3-28-20(25)16-7-9-17(10-8-16)22-21(26)24-13-11-23(12-14-24)18-5-4-6-19(15-18)27-2/h4-10,15H,3,11-14H2,1-2H3,(H,22,26).
What are the key properties of ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate?
ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-(3-methoxyphenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 2212346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).