4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide

C26H24N4O4 — CID 142459110

IUPAC4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H24N4O4/c31-26(19-7-9-21(10-8-19)30(32)33)28-23-4-2-1-3-22(23)25-16-20-6-5-18(15-24(20)34-25)17-29-13-11-27-12-14-29/h1-10,15-16,27H,11-14,17H2,(H,28,31)
InChIKeyZBEVILWEXUPZDY-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.67
Rot. Bonds6

About 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide

4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide (PubChem CID 142459110) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
PubChem CID142459110
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H24N4O4/c31-26(19-7-9-21(10-8-19)30(32)33)28-23-4-2-1-3-22(23)25-16-20-6-5-18(15-24(20)34-25)17-29-13-11-27-12-14-29/h1-10,15-16,27H,11-14,17H2,(H,28,31)
InChIKeyZBEVILWEXUPZDY-UHFFFAOYSA-N
XLogP4.67
TPSA100.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
CID 142459152
N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride
CID 135362775
3,4-dichloro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide;hydrochloride
CID 142459212
2-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]pyridine-3-carboxamide
CID 142459198
4-(4-nitrophenyl)-N-[[6-(piperazin-1-ylmethyl)naphthalen-1-yl]methyl]benzamide
CID 90772202
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 139916933
4-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3646590
4-nitro-N-(3-oxobenzo[f]chromen-2-yl)benzamide
CID 15999780
N-(2-chloro-5-nitrophenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 38104970
N-(2-chloro-5-nitrophenyl)-4-(piperidin-1-ylmethyl)benzamide
CID 19062952
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-4-nitrobenzamide
CID 7964592
N-(2-methyl-1,3-dioxoisoindol-4-yl)-4-nitrobenzamide
CID 23904747

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide?
The IUPAC name of 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide (CID 142459110) is 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide.
What is the SMILES notation for 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide?
The canonical SMILES for 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide is O=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide?
The InChIKey is ZBEVILWEXUPZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c31-26(19-7-9-21(10-8-19)30(32)33)28-23-4-2-1-3-22(23)25-16-20-6-5-18(15-24(20)34-25)17-29-13-11-27-12-14-29/h1-10,15-16,27H,11-14,17H2,(H,28,31).
What are the key properties of 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide?
4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide has a molecular weight of 456.50 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide is sourced from PubChem (CID 142459110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).