ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate

C26H31N3O4 — CID 127049478

IUPACethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)c3cc4ccc(N(CC)CC)cc4o3)cc2)CC1
InChIInChI=1S/C26H31N3O4/c1-4-27(5-2)22-12-9-20-17-24(33-23(20)18-22)25(30)19-7-10-21(11-8-19)28-13-15-29(16-14-28)26(31)32-6-3/h7-12,17-18H,4-6,13-16H2,1-3H3
InChIKeyGNAMXZGJNMKKOF-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.79
Rot. Bonds7

About ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate

ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate (PubChem CID 127049478) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate
PubChem CID127049478
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Nameethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(C(=O)c3cc4ccc(N(CC)CC)cc4o3)cc2)CC1
InChIInChI=1S/C26H31N3O4/c1-4-27(5-2)22-12-9-20-17-24(33-23(20)18-22)25(30)19-7-10-21(11-8-19)28-13-15-29(16-14-28)26(31)32-6-3/h7-12,17-18H,4-6,13-16H2,1-3H3
InChIKeyGNAMXZGJNMKKOF-UHFFFAOYSA-N
XLogP4.79
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate (CID 127049478) is ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(C(=O)c3cc4ccc(N(CC)CC)cc4o3)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate?
The InChIKey is GNAMXZGJNMKKOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-4-27(5-2)22-12-9-20-17-24(33-23(20)18-22)25(30)19-7-10-21(11-8-19)28-13-15-29(16-14-28)26(31)32-6-3/h7-12,17-18H,4-6,13-16H2,1-3H3.
What are the key properties of ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate?
ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate has a molecular weight of 449.55 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[6-(diethylamino)-1-benzofuran-2-carbonyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 127049478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).