ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate

C16H22N2O5 — CID 700567

IUPACethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C16H22N2O5/c1-4-23-16(20)18-9-7-17(8-10-18)15(19)12-5-6-13(21-2)14(11-12)22-3/h5-6,11H,4,7-10H2,1-3H3
InChIKeyIBKMWPLCFWCYMC-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.62
Rot. Bonds4

About ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate

ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate (PubChem CID 700567) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate
PubChem CID700567
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Nameethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1
InChIInChI=1S/C16H22N2O5/c1-4-23-16(20)18-9-7-17(8-10-18)15(19)12-5-6-13(21-2)14(11-12)22-3/h5-6,11H,4,7-10H2,1-3H3
InChIKeyIBKMWPLCFWCYMC-UHFFFAOYSA-N
XLogP1.62
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate (CID 700567) is ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(OC)c(OC)c2)CC1.
What is the InChIKey of ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate?
The InChIKey is IBKMWPLCFWCYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-4-23-16(20)18-9-7-17(8-10-18)15(19)12-5-6-13(21-2)14(11-12)22-3/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate?
ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dimethoxybenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 700567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).