[2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate

C27H27N3O4 — CID 3958864

IUPAC[2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C27H27N3O4/c31-25(28-19-21-9-3-1-4-10-21)20-34-27(33)24-14-8-7-13-23(24)26(32)30-17-15-29(16-18-30)22-11-5-2-6-12-22/h1-14H,15-20H2,(H,28,31)
InChIKeyMLBJDBDFPUKNOI-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.12
Rot. Bonds7

About [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate

[2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate (PubChem CID 3958864) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate
PubChem CID3958864
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)NCc1ccccc1
InChIInChI=1S/C27H27N3O4/c31-25(28-19-21-9-3-1-4-10-21)20-34-27(33)24-14-8-7-13-23(24)26(32)30-17-15-29(16-18-30)22-11-5-2-6-12-22/h1-14H,15-20H2,(H,28,31)
InChIKeyMLBJDBDFPUKNOI-UHFFFAOYSA-N
XLogP3.12
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate (CID 3958864) is [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)N1CCN(c2ccccc2)CC1)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate?
The InChIKey is MLBJDBDFPUKNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c31-25(28-19-21-9-3-1-4-10-21)20-34-27(33)24-14-8-7-13-23(24)26(32)30-17-15-29(16-18-30)22-11-5-2-6-12-22/h1-14H,15-20H2,(H,28,31).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate?
[2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate has a molecular weight of 457.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-(4-phenylpiperazine-1-carbonyl)benzoate is sourced from PubChem (CID 3958864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).