ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate

C20H27N3O5 — CID 10000404

IUPACethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)/C=C/c1cc(CN2CCN(C(=O)OCC)CC2)cc(C(N)=O)c1
InChIInChI=1S/C20H27N3O5/c1-3-27-18(24)6-5-15-11-16(13-17(12-15)19(21)25)14-22-7-9-23(10-8-22)20(26)28-4-2/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H2,21,25)/b6-5+
InChIKeyRTPMZYGAJLJOTP-AATRIKPKSA-N
MW389.45 g/mol
LogP1.64
Rot. Bonds7

About ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate

ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 10000404) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate
PubChem CID10000404
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Nameethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)/C=C/c1cc(CN2CCN(C(=O)OCC)CC2)cc(C(N)=O)c1
InChIInChI=1S/C20H27N3O5/c1-3-27-18(24)6-5-15-11-16(13-17(12-15)19(21)25)14-22-7-9-23(10-8-22)20(26)28-4-2/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H2,21,25)/b6-5+
InChIKeyRTPMZYGAJLJOTP-AATRIKPKSA-N
XLogP1.64
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate (CID 10000404) is ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate is CCOC(=O)/C=C/c1cc(CN2CCN(C(=O)OCC)CC2)cc(C(N)=O)c1.
What is the InChIKey of ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is RTPMZYGAJLJOTP-AATRIKPKSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-3-27-18(24)6-5-15-11-16(13-17(12-15)19(21)25)14-22-7-9-23(10-8-22)20(26)28-4-2/h5-6,11-13H,3-4,7-10,14H2,1-2H3,(H2,21,25)/b6-5+.
What are the key properties of ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-carbamoyl-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 10000404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).