N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide

C22H27N3O4 — CID 5237810

IUPACN-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)NOCC)c1
InChIInChI=1S/C22H27N3O4/c1-3-28-14-8-13-25-20(18-11-5-6-12-19(18)22(25)27)23-17-10-7-9-16(15-17)21(26)24-29-4-2/h5-7,9-12,15,20,23H,3-4,8,13-14H2,1-2H3,(H,24,26)
InChIKeyQMAZMUIQTBOOBB-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.36
Rot. Bonds10

About N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide

N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide (PubChem CID 5237810) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide.

Molecular Properties

Compound NameN-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
PubChem CID5237810
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC NameN-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESCCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)NOCC)c1
InChIInChI=1S/C22H27N3O4/c1-3-28-14-8-13-25-20(18-11-5-6-12-19(18)22(25)27)23-17-10-7-9-16(15-17)21(26)24-29-4-2/h5-7,9-12,15,20,23H,3-4,8,13-14H2,1-2H3,(H,24,26)
InChIKeyQMAZMUIQTBOOBB-UHFFFAOYSA-N
XLogP3.36
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The IUPAC name of N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide (CID 5237810) is N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide.
What is the SMILES notation for N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The canonical SMILES for N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide is CCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)NOCC)c1.
What is the InChIKey of N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The InChIKey is QMAZMUIQTBOOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-3-28-14-8-13-25-20(18-11-5-6-12-19(18)22(25)27)23-17-10-7-9-16(15-17)21(26)24-29-4-2/h5-7,9-12,15,20,23H,3-4,8,13-14H2,1-2H3,(H,24,26).
What are the key properties of N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide has a molecular weight of 397.48 g/mol, XLogP of 3.36, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide is sourced from PubChem (CID 5237810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).