ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate

C22H33N3O4 — CID 17311766

IUPACethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate
SMILESCCCCC(CC)C(=O)Nc1ccccc1C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H33N3O4/c1-4-7-10-17(5-2)20(26)23-19-12-9-8-11-18(19)21(27)24-13-15-25(16-14-24)22(28)29-6-3/h8-9,11-12,17H,4-7,10,13-16H2,1-3H3,(H,23,26)
InChIKeyHVZKJHOOKLBPEG-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.76
Rot. Bonds8

About ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate

ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate (PubChem CID 17311766) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate
PubChem CID17311766
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Nameethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate
SMILESCCCCC(CC)C(=O)Nc1ccccc1C(=O)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C22H33N3O4/c1-4-7-10-17(5-2)20(26)23-19-12-9-8-11-18(19)21(27)24-13-15-25(16-14-24)22(28)29-6-3/h8-9,11-12,17H,4-7,10,13-16H2,1-3H3,(H,23,26)
InChIKeyHVZKJHOOKLBPEG-UHFFFAOYSA-N
XLogP3.76
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(2-phenoxypropanoylamino)benzoyl]piperazine-1-carboxylate
CID 17311893
methyl 2-(2-ethylhexanoylamino)benzoate
CID 4589929
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 2984971
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
ethyl 4-[2-[[2-(benzenesulfonyl)acetyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312299
ethyl 4-[2-[(2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311376
ethyl 4-(2-methylbenzoyl)piperazine-1-carboxylate
CID 969363
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
N-[2-(pyrrolidine-1-carbonyl)phenyl]pentanamide
CID 30336776
ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312009
ethyl 4-[2-[[(2S)-oxolane-2-carbonyl]amino]benzoyl]piperazine-1-carboxylate
CID 27161050

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate (CID 17311766) is ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate is CCCCC(CC)C(=O)Nc1ccccc1C(=O)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate?
The InChIKey is HVZKJHOOKLBPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O4/c1-4-7-10-17(5-2)20(26)23-19-12-9-8-11-18(19)21(27)24-13-15-25(16-14-24)22(28)29-6-3/h8-9,11-12,17H,4-7,10,13-16H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate has a molecular weight of 403.52 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-ethylhexanoylamino)benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 17311766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).