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

C29H30N4O5 — CID 17119641

IUPACethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C29H30N4O5/c1-2-38-29(37)33-18-16-32(17-19-33)28(36)24-10-6-7-11-25(24)31-27(35)22-12-14-23(15-13-22)30-26(34)20-21-8-4-3-5-9-21/h3-15H,2,16-20H2,1H3,(H,30,34)(H,31,35)
InChIKeySMXHYEPTXKVIED-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.03
Rot. Bonds7

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

ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 17119641) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID17119641
Molecular FormulaC29H30N4O5
Molecular Weight514.58 g/mol
Exact Mass514.22
IUPAC Nameethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)CC1
InChIInChI=1S/C29H30N4O5/c1-2-38-29(37)33-18-16-32(17-19-33)28(36)24-10-6-7-11-25(24)31-27(35)22-12-14-23(15-13-22)30-26(34)20-21-8-4-3-5-9-21/h3-15H,2,16-20H2,1H3,(H,30,34)(H,31,35)
InChIKeySMXHYEPTXKVIED-UHFFFAOYSA-N
XLogP4.03
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 2984971
2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzamide
CID 17119515
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
ethyl 4-[2-[(3-methyl-4-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311598
N-(2-ethylphenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119447
ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312009
ethyl 4-[2-[(2-nitrobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311376
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
N-[2-(4-benzoylpiperazine-1-carbonyl)phenyl]benzamide
CID 32904614
ethyl 4-[2-[[2-(benzenesulfonyl)acetyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312299
N-[2-(4-benzylpiperazin-4-ium-1-carbonyl)phenyl]-4-methylbenzamide
CID 4048530

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate (CID 17119641) is ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)c2ccc(NC(=O)Cc3ccccc3)cc2)CC1.
What is the InChIKey of ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is SMXHYEPTXKVIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c1-2-38-29(37)33-18-16-32(17-19-33)28(36)24-10-6-7-11-25(24)31-27(35)22-12-14-23(15-13-22)30-26(34)20-21-8-4-3-5-9-21/h3-15H,2,16-20H2,1H3,(H,30,34)(H,31,35).
What are the key properties of ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 514.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 17119641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).