N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide

C26H28N2O4 — CID 163665002

IUPACN-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide
SMILESCCCCc1ccc(NC(=O)c2ccc(CN3C(=O)C4C5CCC(O5)C4C3=O)cc2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-3-4-16-7-11-19(12-8-16)27-24(29)18-9-5-17(6-10-18)15-28-25(30)22-20-13-14-21(32-20)23(22)26(28)31/h5-12,20-23H,2-4,13-15H2,1H3,(H,27,29)
InChIKeyIXPREDYISJXYDP-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.94
Rot. Bonds7

About N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide

N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide (PubChem CID 163665002) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide
PubChem CID163665002
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC NameN-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide
SMILESCCCCc1ccc(NC(=O)c2ccc(CN3C(=O)C4C5CCC(O5)C4C3=O)cc2)cc1
InChIInChI=1S/C26H28N2O4/c1-2-3-4-16-7-11-19(12-8-16)27-24(29)18-9-5-17(6-10-18)15-28-25(30)22-20-13-14-21(32-20)23(22)26(28)31/h5-12,20-23H,2-4,13-15H2,1H3,(H,27,29)
InChIKeyIXPREDYISJXYDP-UHFFFAOYSA-N
XLogP3.94
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

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N-(4-butylphenyl)-4-(4,4-dimethylpent-2-en-2-yl)benzamide
CID 72568774
N-[(3aS,4R,7R,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-4-butoxybenzamide
CID 98333234
4-(2-oxoimidazolidin-1-yl)-N-(4-pentylphenyl)benzamide
CID 134055766
4-butyl-N-(4-methylphenyl)benzamide;prop-1-ene
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N-(4-butylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 8961050
N-(4-butylphenyl)-4-(4-methylphenoxy)benzamide
CID 16651108
6-oxo-N-(4-pentylphenyl)-1H-pyridine-3-carboxamide
CID 60630583
4-butoxy-N-[4-(3-phenylpropoxy)phenyl]benzamide
CID 17130195
5-amino-N-(4-butylphenyl)furan-2-carboxamide
CID 82344263

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide?
The IUPAC name of N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide (CID 163665002) is N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide.
What is the SMILES notation for N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide?
The canonical SMILES for N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide is CCCCc1ccc(NC(=O)c2ccc(CN3C(=O)C4C5CCC(O5)C4C3=O)cc2)cc1.
What is the InChIKey of N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide?
The InChIKey is IXPREDYISJXYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-2-3-4-16-7-11-19(12-8-16)27-24(29)18-9-5-17(6-10-18)15-28-25(30)22-20-13-14-21(32-20)23(22)26(28)31/h5-12,20-23H,2-4,13-15H2,1H3,(H,27,29).
What are the key properties of N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide?
N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide has a molecular weight of 432.52 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)methyl]benzamide is sourced from PubChem (CID 163665002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).