N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide

C24H26N4O5 — CID 108540436

IUPACN-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCC(=O)Nc1cccc(C(=O)NCCNC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C24H26N4O5/c1-14(29)27-17-7-5-6-15(12-17)20(30)25-10-11-26-21(31)16-8-9-18-19(13-16)23(33)28(22(18)32)24(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H,25,30)(H,26,31)(H,27,29)
InChIKeyMJRPINPVHZXROP-UHFFFAOYSA-N
MW450.50 g/mol
LogP2.20
Rot. Bonds6

About N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide

N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108540436) has the molecular formula C24H26N4O5 and a molecular weight of 450.50 g/mol. Its IUPAC name is N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID108540436
Molecular FormulaC24H26N4O5
Molecular Weight450.50 g/mol
Exact Mass450.19
IUPAC NameN-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCC(=O)Nc1cccc(C(=O)NCCNC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1
InChIInChI=1S/C24H26N4O5/c1-14(29)27-17-7-5-6-15(12-17)20(30)25-10-11-26-21(31)16-8-9-18-19(13-16)23(33)28(22(18)32)24(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H,25,30)(H,26,31)(H,27,29)
InChIKeyMJRPINPVHZXROP-UHFFFAOYSA-N
XLogP2.20
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-N-[3-(tert-butylcarbamoyl)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 2265071
2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540464
2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
CID 108540454
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108539258
2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
CID 108934447
[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929018
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-3,4-dimethylbenzamide
CID 108541876
2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide
CID 108540451
2-tert-butyl-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108538828
2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766213
2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide
CID 108540445
[3-[[2-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928011

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide (CID 108540436) is N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide is CC(=O)Nc1cccc(C(=O)NCCNC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)c1.
What is the InChIKey of N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is MJRPINPVHZXROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O5/c1-14(29)27-17-7-5-6-15(12-17)20(30)25-10-11-26-21(31)16-8-9-18-19(13-16)23(33)28(22(18)32)24(2,3)4/h5-9,12-13H,10-11H2,1-4H3,(H,25,30)(H,26,31)(H,27,29).
What are the key properties of N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide?
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108540436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).