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

C26H25N3O4 — CID 4315722

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
SMILESCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H25N3O4/c1-2-12-29-24(20-8-3-4-9-21(20)26(29)31)28-19-7-5-6-18(14-19)25(30)27-15-17-10-11-22-23(13-17)33-16-32-22/h3-11,13-14,24,28H,2,12,15-16H2,1H3,(H,27,30)
InChIKeyRWDNBMOTKVXVAE-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.32
Rot. Bonds7

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

N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide (PubChem CID 4315722) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
PubChem CID4315722
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
SMILESCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C26H25N3O4/c1-2-12-29-24(20-8-3-4-9-21(20)26(29)31)28-19-7-5-6-18(14-19)25(30)27-15-17-10-11-22-23(13-17)33-16-32-22/h3-11,13-14,24,28H,2,12,15-16H2,1H3,(H,27,30)
InChIKeyRWDNBMOTKVXVAE-UHFFFAOYSA-N
XLogP4.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
4-[[2-(1,3-benzodioxol-5-ylmethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-butylbenzamide
CID 4244279
N-benzyl-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-(2-phenylethyl)benzamide
CID 4535326
(3S)-3-[3-(4-ethylpiperazine-1-carbonyl)anilino]-2-propyl-3H-isoindol-1-one
CID 1196795
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 4650844
(3S,4R)-3-(1,3-benzodioxol-5-yl)-N-(3-methoxypropyl)-1-oxo-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93135615
4-(4-acetylpiperazine-1-carbonyl)-3-(1,3-benzodioxol-5-yl)-2-propyl-3,4-dihydroisoquinolin-1-one
CID 46113337
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-ethylanilino)methyl]benzamide
CID 84556572
1-N-(1,3-benzodioxol-5-ylmethyl)-3-N-(2-methylpropyl)benzene-1,3-dicarboxamide
CID 109051273
(3S,4S)-3-(1,3-benzodioxol-5-yl)-1-oxo-N-(3-phenylpropyl)-2-propyl-3,4-dihydroisoquinoline-4-carboxamide
CID 93020563
1-N-(1,3-benzodioxol-5-ylmethyl)-4-N-phenylbenzene-1,4-dicarboxamide
CID 109047465
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide (CID 4315722) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide is CCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide?
The InChIKey is RWDNBMOTKVXVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-2-12-29-24(20-8-3-4-9-21(20)26(29)31)28-19-7-5-6-18(14-19)25(30)27-15-17-10-11-22-23(13-17)33-16-32-22/h3-11,13-14,24,28H,2,12,15-16H2,1H3,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide has a molecular weight of 443.50 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide is sourced from PubChem (CID 4315722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).