ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate

C22H25N3O4 — CID 2968713

IUPACethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C22H25N3O4/c1-3-29-22(28)25-14-12-24(13-15-25)21(27)18-8-10-19(11-9-18)23-20(26)17-6-4-16(2)5-7-17/h4-11H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyKMJAQBYLCJKIEV-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.16
Rot. Bonds4

About ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 2968713) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
PubChem CID2968713
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1
InChIInChI=1S/C22H25N3O4/c1-3-29-22(28)25-14-12-24(13-15-25)21(27)18-8-10-19(11-9-18)23-20(26)17-6-4-16(2)5-7-17/h4-11H,3,12-15H2,1-2H3,(H,23,26)
InChIKeyKMJAQBYLCJKIEV-UHFFFAOYSA-N
XLogP3.16
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate (CID 2968713) is ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(NC(=O)c3ccc(C)cc3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is KMJAQBYLCJKIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-29-22(28)25-14-12-24(13-15-25)21(27)18-8-10-19(11-9-18)23-20(26)17-6-4-16(2)5-7-17/h4-11H,3,12-15H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2968713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).