N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide

C18H20BrN3O3 — CID 2987038

IUPACN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)o1
InChIInChI=1S/C18H20BrN3O3/c19-16-7-6-15(25-16)18(24)20-12-17(23)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7H,8-13H2,(H,20,24)
InChIKeyAFKCRXQEUYELPX-UHFFFAOYSA-N
MW406.28 g/mol
LogP2.12
Rot. Bonds5

About N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide

N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide (PubChem CID 2987038) has the molecular formula C18H20BrN3O3 and a molecular weight of 406.28 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide
PubChem CID2987038
Molecular FormulaC18H20BrN3O3
Molecular Weight406.28 g/mol
Exact Mass405.07
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide
SMILESO=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)o1
InChIInChI=1S/C18H20BrN3O3/c19-16-7-6-15(25-16)18(24)20-12-17(23)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7H,8-13H2,(H,20,24)
InChIKeyAFKCRXQEUYELPX-UHFFFAOYSA-N
XLogP2.12
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide (CID 2987038) is N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide is O=C(NCC(=O)N1CCN(Cc2ccccc2)CC1)c1ccc(Br)o1.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide?
The InChIKey is AFKCRXQEUYELPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O3/c19-16-7-6-15(25-16)18(24)20-12-17(23)22-10-8-21(9-11-22)13-14-4-2-1-3-5-14/h1-7H,8-13H2,(H,20,24).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide?
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide has a molecular weight of 406.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-5-bromofuran-2-carboxamide is sourced from PubChem (CID 2987038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).