N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide

C28H29N3O3 — CID 4240466

IUPACN-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(NC3c4ccccc4C(=O)N3CC3CCCO3)c2)cc1C
InChIInChI=1S/C28H29N3O3/c1-18-12-13-22(15-19(18)2)30-27(32)20-7-5-8-21(16-20)29-26-24-10-3-4-11-25(24)28(33)31(26)17-23-9-6-14-34-23/h3-5,7-8,10-13,15-16,23,26,29H,6,9,14,17H2,1-2H3,(H,30,32)
InChIKeyJPCSILRXLTYNQT-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.30
Rot. Bonds6

About N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide

N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide (PubChem CID 4240466) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide
PubChem CID4240466
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC NameN-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide
SMILESCc1ccc(NC(=O)c2cccc(NC3c4ccccc4C(=O)N3CC3CCCO3)c2)cc1C
InChIInChI=1S/C28H29N3O3/c1-18-12-13-22(15-19(18)2)30-27(32)20-7-5-8-21(16-20)29-26-24-10-3-4-11-25(24)28(33)31(26)17-23-9-6-14-34-23/h3-5,7-8,10-13,15-16,23,26,29H,6,9,14,17H2,1-2H3,(H,30,32)
InChIKeyJPCSILRXLTYNQT-UHFFFAOYSA-N
XLogP5.30
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 42766329
N-(3,4-dimethylphenyl)-4-[[(1R)-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 93102014
(3R)-3-methoxy-2-[[(2S)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 41121461
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
3-methyl-N-[3-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17362725
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propan-2-ylbenzamide
CID 4260324
N-(3,5-dimethylphenyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 43002002
N-(3-methoxyphenyl)-1-oxo-2-(oxolan-2-ylmethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 67367559
3-acetamido-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 110745062
2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
N-(3,4-dimethylphenyl)-4-[[(2S)-oxolan-2-yl]methoxy]benzamide
CID 42580258
(3R)-3-(aminomethyl)-2-[[(2R)-oxolan-2-yl]methyl]-3H-isoindol-1-one
CID 125450679

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide (CID 4240466) is N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide is Cc1ccc(NC(=O)c2cccc(NC3c4ccccc4C(=O)N3CC3CCCO3)c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide?
The InChIKey is JPCSILRXLTYNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-18-12-13-22(15-19(18)2)30-27(32)20-7-5-8-21(16-20)29-26-24-10-3-4-11-25(24)28(33)31(26)17-23-9-6-14-34-23/h3-5,7-8,10-13,15-16,23,26,29H,6,9,14,17H2,1-2H3,(H,30,32).
What are the key properties of N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide?
N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide has a molecular weight of 455.56 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide is sourced from PubChem (CID 4240466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).