N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide

C33H33N3O2 — CID 42663547

IUPACN-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESCC(C)CCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33N3O2/c1-23(2)21-22-36-31(28-15-9-10-16-29(28)33(36)38)34-27-19-17-26(18-20-27)32(37)35-30(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20,23,30-31,34H,21-22H2,1-2H3,(H,35,37)
InChIKeyGGLJCLGKSGSXMO-UHFFFAOYSA-N
MW503.65 g/mol
LogP6.82
Rot. Bonds9

About N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide

N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide (PubChem CID 42663547) has the molecular formula C33H33N3O2 and a molecular weight of 503.65 g/mol. Its IUPAC name is N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide.

Molecular Properties

Compound NameN-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
PubChem CID42663547
Molecular FormulaC33H33N3O2
Molecular Weight503.65 g/mol
Exact Mass503.26
IUPAC NameN-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESCC(C)CCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C33H33N3O2/c1-23(2)21-22-36-31(28-15-9-10-16-29(28)33(36)38)34-27-19-17-26(18-20-27)32(37)35-30(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20,23,30-31,34H,21-22H2,1-2H3,(H,35,37)
InChIKeyGGLJCLGKSGSXMO-UHFFFAOYSA-N
XLogP6.82
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide with MolForge

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Related Compounds

4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(1-phenylethyl)benzamide
CID 4991609
4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]-N-propan-2-ylbenzamide
CID 42765807
N-butan-2-yl-4-[(3-oxo-2-propyl-1H-isoindol-1-yl)amino]benzamide
CID 42765808
N-[(2R)-butan-2-yl]-4-[[(1R)-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 1196195
4-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 42663467
N-benzyl-4-[[2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 3995947
N-ethoxy-4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42765872
2-(3-methylbutyl)-3-[4-[4-(4-nitrophenyl)piperazine-1-carbonyl]anilino]-3H-isoindol-1-one
CID 42663555
N-(3,4-dimethylphenyl)-4-[[(1R)-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 93102014
4-[[2-(2-methoxyethyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propylbenzamide
CID 42663508
(3R)-3-(benzylamino)-2-(3-methylbutyl)-3H-isoindol-1-one
CID 28659876
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The IUPAC name of N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide (CID 42663547) is N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide.
What is the SMILES notation for N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The canonical SMILES for N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide is CC(C)CCN1C(=O)c2ccccc2C1Nc1ccc(C(=O)NC(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The InChIKey is GGLJCLGKSGSXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N3O2/c1-23(2)21-22-36-31(28-15-9-10-16-29(28)33(36)38)34-27-19-17-26(18-20-27)32(37)35-30(24-11-5-3-6-12-24)25-13-7-4-8-14-25/h3-20,23,30-31,34H,21-22H2,1-2H3,(H,35,37).
What are the key properties of N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide has a molecular weight of 503.65 g/mol, XLogP of 6.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[[2-(3-methylbutyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide is sourced from PubChem (CID 42663547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).