2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide

C21H21N3O4 — CID 108766213

IUPAC2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCc3ccc(C(N)=O)cc3)cc2C1=O
InChIInChI=1S/C21H21N3O4/c1-21(2,3)24-19(27)15-9-8-14(10-16(15)20(24)28)18(26)23-11-12-4-6-13(7-5-12)17(22)25/h4-10H,11H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyNNXNBRVZLDQJHA-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.11
Rot. Bonds4

About 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide

2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108766213) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108766213
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCc3ccc(C(N)=O)cc3)cc2C1=O
InChIInChI=1S/C21H21N3O4/c1-21(2,3)24-19(27)15-9-8-14(10-16(15)20(24)28)18(26)23-11-12-4-6-13(7-5-12)17(22)25/h4-10H,11H2,1-3H3,(H2,22,25)(H,23,26)
InChIKeyNNXNBRVZLDQJHA-UHFFFAOYSA-N
XLogP2.11
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
CID 108934447
2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540464
N-[(4-carbamoylphenyl)methyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766212
2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
CID 108540454
2-tert-butyl-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108538828
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
[3-[[3-[(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108929018
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 37216605
2-tert-butyl-N-[4-[(4-tert-butylphenyl)methyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 142023517
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108539258
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
N-benzyl-1,3-dioxo-2-propylisoindole-5-carboxamide
CID 3391897

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide (CID 108766213) is 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide is CC(C)(C)N1C(=O)c2ccc(C(=O)NCc3ccc(C(N)=O)cc3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is NNXNBRVZLDQJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-21(2,3)24-19(27)15-9-8-14(10-16(15)20(24)28)18(26)23-11-12-4-6-13(7-5-12)17(22)25/h4-10H,11H2,1-3H3,(H2,22,25)(H,23,26).
What are the key properties of 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide?
2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108766213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).