4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide

C27H27N3O4 — CID 4244279

IUPAC4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H27N3O4/c1-2-3-14-28-26(31)19-9-11-20(12-10-19)29-25-21-6-4-5-7-22(21)27(32)30(25)16-18-8-13-23-24(15-18)34-17-33-23/h4-13,15,25,29H,2-3,14,16-17H2,1H3,(H,28,31)
InChIKeyIOAXXFKIWIFJSV-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.71
Rot. Bonds8

About 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide

4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide (PubChem CID 4244279) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide.

Molecular Properties

Compound Name4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide
PubChem CID4244279
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide
SMILESCCCCNC(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H27N3O4/c1-2-3-14-28-26(31)19-9-11-20(12-10-19)29-25-21-6-4-5-7-22(21)27(32)30(25)16-18-8-13-23-24(15-18)34-17-33-23/h4-13,15,25,29H,2-3,14,16-17H2,1H3,(H,28,31)
InChIKeyIOAXXFKIWIFJSV-UHFFFAOYSA-N
XLogP4.71
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 4315722
2-(1,3-benzodioxol-5-ylmethyl)-3-(2-methoxyanilino)-3H-isoindol-1-one
CID 20854952
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663448
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
3-(4-acetylanilino)-2-benzyl-3H-isoindol-1-one
CID 20866635
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
4-(1,3-benzodioxol-5-ylsulfamoyl)-N-butylbenzamide
CID 109058656
1-(1,3-benzodioxol-5-ylmethyl)-N-butyl-5-oxopyrrolidine-2-carboxamide
CID 91955392
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663467
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide?
The IUPAC name of 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide (CID 4244279) is 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide.
What is the SMILES notation for 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide?
The canonical SMILES for 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide is CCCCNC(=O)c1ccc(NC2c3ccccc3C(=O)N2Cc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide?
The InChIKey is IOAXXFKIWIFJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-2-3-14-28-26(31)19-9-11-20(12-10-19)29-25-21-6-4-5-7-22(21)27(32)30(25)16-18-8-13-23-24(15-18)34-17-33-23/h4-13,15,25,29H,2-3,14,16-17H2,1H3,(H,28,31).
What are the key properties of 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide?
4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide has a molecular weight of 457.53 g/mol, XLogP of 4.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide is sourced from PubChem (CID 4244279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).