ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate

C29H29N3O4 — CID 17312009

IUPACethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)/C(=C/c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3O4/c1-2-36-29(35)32-19-17-31(18-20-32)28(34)24-15-9-10-16-26(24)30-27(33)25(23-13-7-4-8-14-23)21-22-11-5-3-6-12-22/h3-16,21H,2,17-20H2,1H3,(H,30,33)/b25-21+
InChIKeyDVGQQSGOTYYIBL-NJNXFGOHSA-N
MW483.57 g/mol
LogP4.78
Rot. Bonds6

About ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate

ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate (PubChem CID 17312009) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
PubChem CID17312009
Molecular FormulaC29H29N3O4
Molecular Weight483.57 g/mol
Exact Mass483.22
IUPAC Nameethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)/C(=C/c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3O4/c1-2-36-29(35)32-19-17-31(18-20-32)28(34)24-15-9-10-16-26(24)30-27(33)25(23-13-7-4-8-14-23)21-22-11-5-3-6-12-22/h3-16,21H,2,17-20H2,1H3,(H,30,33)/b25-21+
InChIKeyDVGQQSGOTYYIBL-NJNXFGOHSA-N
XLogP4.78
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoate
CID 19165915
ethyl 4-[2-[(3-methylbenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 2984971
ethyl 4-(2-anilinobenzoyl)piperazine-1-carboxylate
CID 25344409
ethyl 2-[[(E)-3-(4-methoxyphenyl)-2-phenylprop-2-enoyl]amino]benzoate
CID 1316307
ethyl 4-[2-[(2,2,2-trichloroacetyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311910
ethyl 4-[2-[[4-[(2-phenylacetyl)amino]benzoyl]amino]benzoyl]piperazine-1-carboxylate
CID 17119641
ethyl 4-[2-[(3-chlorobenzoyl)amino]benzoyl]piperazine-1-carboxylate
CID 17311490
ethyl 4-[2-[[2-(benzenesulfonyl)acetyl]amino]benzoyl]piperazine-1-carboxylate
CID 17312299
(E)-N-(2-ethoxyphenyl)-2,3-diphenylprop-2-enamide
CID 6522812
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-[2-(2-phenoxypropanoylamino)benzoyl]piperazine-1-carboxylate
CID 17311893
ethyl 2-(2,3-diphenylprop-2-enoylamino)acetate
CID 4270908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate (CID 17312009) is ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccccc2NC(=O)/C(=C/c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate?
The InChIKey is DVGQQSGOTYYIBL-NJNXFGOHSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-2-36-29(35)32-19-17-31(18-20-32)28(34)24-15-9-10-16-26(24)30-27(33)25(23-13-7-4-8-14-23)21-22-11-5-3-6-12-22/h3-16,21H,2,17-20H2,1H3,(H,30,33)/b25-21+.
What are the key properties of ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate?
ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[(E)-2,3-diphenylprop-2-enoyl]amino]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 17312009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).