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

C27H29N3O3 — CID 42766329

IUPACN-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C27H29N3O3/c1-18-12-13-22(16-19(18)2)29-26(31)20-8-6-9-21(17-20)28-25-23-10-4-5-11-24(23)27(32)30(25)14-7-15-33-3/h4-6,8-13,16-17,25,28H,7,14-15H2,1-3H3,(H,29,31)
InChIKeyUWOSOXJWFUSJBD-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.16
Rot. Bonds8

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

N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide (PubChem CID 42766329) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
PubChem CID42766329
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC NameN-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
SMILESCOCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1
InChIInChI=1S/C27H29N3O3/c1-18-12-13-22(16-19(18)2)29-26(31)20-8-6-9-21(17-20)28-25-23-10-4-5-11-24(23)27(32)30(25)14-7-15-33-3/h4-6,8-13,16-17,25,28H,7,14-15H2,1-3H3,(H,29,31)
InChIKeyUWOSOXJWFUSJBD-UHFFFAOYSA-N
XLogP5.16
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxypropyl)-3-[3-(pyrrolidine-1-carbonyl)anilino]-3H-isoindol-1-one
CID 3944316
N-(3,4-dimethylphenyl)-3-[[3-oxo-2-(oxolan-2-ylmethyl)-1H-isoindol-1-yl]amino]benzamide
CID 4240466
N-butyl-3-[[(1S)-2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 7356595
N-ethoxy-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 5237810
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-propan-2-ylbenzamide
CID 4260324
3-[3-(4-benzylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 42766321
N-(3,4-dimethylphenyl)-4-[[(1R)-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 93102014
3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]-N-(3-methylbutyl)benzamide
CID 4650844
N-hexyl-3-[[(1S)-3-oxo-2-propyl-1H-isoindol-1-yl]amino]benzamide
CID 7230924
ethyl 1-[3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzoyl]piperidine-3-carboxylate
CID 3582866
3-[4-(4-benzhydrylpiperazine-1-carbonyl)anilino]-2-(3-methoxypropyl)-3H-isoindol-1-one
CID 4645496
N-[5-(diethylamino)pentan-2-yl]-3-[[2-(3-ethoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide
CID 4316464

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The IUPAC name of N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide (CID 42766329) is N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide is COCCCN1C(=O)c2ccccc2C1Nc1cccc(C(=O)Nc2ccc(C)c(C)c2)c1.
What is the InChIKey of N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
The InChIKey is UWOSOXJWFUSJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-12-13-22(16-19(18)2)29-26(31)20-8-6-9-21(17-20)28-25-23-10-4-5-11-24(23)27(32)30(25)14-7-15-33-3/h4-6,8-13,16-17,25,28H,7,14-15H2,1-3H3,(H,29,31).
What are the key properties of N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide?
N-(3,4-dimethylphenyl)-3-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide has a molecular weight of 443.55 g/mol, XLogP of 5.16, 8 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-[[2-(3-methoxypropyl)-3-oxo-1H-isoindol-1-yl]amino]benzamide is sourced from PubChem (CID 42766329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).