ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate

C22H25N3O4 — CID 2984971

IUPACethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C22H25N3O4/c1-3-29-22(28)25-13-11-24(12-14-25)21(27)18-9-4-5-10-19(18)23-20(26)17-8-6-7-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3,(H,23,26)
InChIKeyOWBPNNDBODJCGJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.16
Rot. Bonds4

About ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate (PubChem CID 2984971) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
PubChem CID2984971
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2cccc(C)c2)CC1
InChIInChI=1S/C22H25N3O4/c1-3-29-22(28)25-13-11-24(12-14-25)21(27)18-9-4-5-10-19(18)23-20(26)17-8-6-7-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3,(H,23,26)
InChIKeyOWBPNNDBODJCGJ-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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Related Compounds

ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
N-[2-(azocane-1-carbonyl)phenyl]-3-methylbenzamide
CID 99140359
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
3-methyl-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]benzamide;hydrochloride
CID 171151506
ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17119641
ethyl 4-[2-[(2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311376
ethyl 4-[3-(phenylcarbamoyl)benzoyl]piperazine-1-carboxylate
CID 109055762
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
ethyl 4-[2-[(2-methyl-3-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311396
ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312009
3-ethoxy-N-[2-(morpholine-4-carbonyl)phenyl]benzamide
CID 4957459
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate (CID 2984971) is ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2cccc(C)c2)CC1.
What is the InChIKey of ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is OWBPNNDBODJCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-29-22(28)25-13-11-24(12-14-25)21(27)18-9-4-5-10-19(18)23-20(26)17-8-6-7-16(2)15-17/h4-10,15H,3,11-14H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3-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-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 2984971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).