tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate

C19H27ClN2O5 — CID 17482053

IUPACtert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate
SMILESCCOc1c(Cl)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C19H27ClN2O5/c1-6-26-16-14(20)11-13(12-15(16)25-5)17(23)21-7-9-22(10-8-21)18(24)27-19(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyANFUMHHNXSROJQ-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.44
Rot. Bonds4

About tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate

tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate (PubChem CID 17482053) has the molecular formula C19H27ClN2O5 and a molecular weight of 398.89 g/mol. Its IUPAC name is tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate
PubChem CID17482053
Molecular FormulaC19H27ClN2O5
Molecular Weight398.89 g/mol
Exact Mass398.16
IUPAC Nametert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate
SMILESCCOc1c(Cl)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC
InChIInChI=1S/C19H27ClN2O5/c1-6-26-16-14(20)11-13(12-15(16)25-5)17(23)21-7-9-22(10-8-21)18(24)27-19(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyANFUMHHNXSROJQ-UHFFFAOYSA-N
XLogP3.44
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate (CID 17482053) is tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate is CCOc1c(Cl)cc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)cc1OC.
What is the InChIKey of tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate?
The InChIKey is ANFUMHHNXSROJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClN2O5/c1-6-26-16-14(20)11-13(12-15(16)25-5)17(23)21-7-9-22(10-8-21)18(24)27-19(2,3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate?
tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate has a molecular weight of 398.89 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-chloro-4-ethoxy-5-methoxybenzoyl)piperazine-1-carboxylate is sourced from PubChem (CID 17482053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).