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

C26H24N4O4 — CID 142459152

IUPAC3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24N4O4/c31-26(20-4-3-5-21(15-20)30(32)33)28-23-7-2-1-6-22(23)25-16-19-9-8-18(14-24(19)34-25)17-29-12-10-27-11-13-29/h1-9,14-16,27H,10-13,17H2,(H,28,31)
InChIKeyLBUXYSZUIRMDSK-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.67
Rot. Bonds6

About 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide

3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide (PubChem CID 142459152) has the molecular formula C26H24N4O4 and a molecular weight of 456.50 g/mol. Its IUPAC name is 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
PubChem CID142459152
Molecular FormulaC26H24N4O4
Molecular Weight456.50 g/mol
Exact Mass456.18
IUPAC Name3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
SMILESO=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C26H24N4O4/c31-26(20-4-3-5-21(15-20)30(32)33)28-23-7-2-1-6-22(23)25-16-19-9-8-18(14-24(19)34-25)17-29-12-10-27-11-13-29/h1-9,14-16,27H,10-13,17H2,(H,28,31)
InChIKeyLBUXYSZUIRMDSK-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

4-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide
CID 142459110
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
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
tert-butyl 4-[[2-[2-(pyridine-3-carbonylamino)phenyl]-1-benzofuran-6-yl]methyl]piperazine-1-carboxylate
CID 142459219
3-nitro-N-[2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-yl)phenyl]benzamide
CID 122282732
3-nitro-N-[3-[(3-nitrobenzoyl)amino]naphthalen-2-yl]benzamide
CID 4301788
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
3-nitro-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzamide
CID 94099347
5-hydroxy-2-[2-[(3-nitrobenzoyl)amino]phenyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 135434268
3,5-dinitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5048093
2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide?
The IUPAC name of 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide (CID 142459152) is 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide is O=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide?
The InChIKey is LBUXYSZUIRMDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O4/c31-26(20-4-3-5-21(15-20)30(32)33)28-23-7-2-1-6-22(23)25-16-19-9-8-18(14-24(19)34-25)17-29-12-10-27-11-13-29/h1-9,14-16,27H,10-13,17H2,(H,28,31).
What are the key properties of 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide?
3-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 3-nitro-N-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]benzamide is sourced from PubChem (CID 142459152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).