N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide

C32H30N2O4 — CID 3918544

IUPACN-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H30N2O4/c1-32(2,3)22-15-17-23(18-16-22)33(29(35)24-11-5-6-14-27(24)38-4)19-20-34-30(36)25-12-7-9-21-10-8-13-26(28(21)25)31(34)37/h5-18H,19-20H2,1-4H3
InChIKeyVGLRKYYZRRVRKI-UHFFFAOYSA-N
MW506.60 g/mol
LogP6.09
Rot. Bonds6

About N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide

N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide (PubChem CID 3918544) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide
PubChem CID3918544
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC NameN-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide
SMILESCOc1ccccc1C(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C32H30N2O4/c1-32(2,3)22-15-17-23(18-16-22)33(29(35)24-11-5-6-14-27(24)38-4)19-20-34-30(36)25-12-7-9-21-10-8-13-26(28(21)25)31(34)37/h5-18H,19-20H2,1-4H3
InChIKeyVGLRKYYZRRVRKI-UHFFFAOYSA-N
XLogP6.09
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-(4-methylphenyl)benzamide
CID 3981151
2-chloro-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-N-(4-phenoxyphenyl)benzamide
CID 46496504
N-(4-tert-butylphenyl)-4-(diethylsulfamoyl)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]benzamide
CID 3938824
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 3520660
2-[(2-methoxyanilino)methyl]benzo[de]isoquinoline-1,3-dione
CID 2884993
tert-butyl 2-[2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 170689434
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide
CID 4036482
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dinitro-N-(4-phenoxyphenyl)benzamide
CID 5126405
N-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-methoxy-N-(4-methylphenyl)benzamide
CID 4013315
(4-tert-butylphenyl)methyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3508658
N-butyl-N-(4-hydroxyphenyl)-2-methoxybenzamide
CID 162786310
N-(1,3-dioxoisoindol-2-yl)-2-methoxy-N-methylbenzamide
CID 168908077

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide?
The IUPAC name of N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide (CID 3918544) is N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide?
The canonical SMILES for N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide is COc1ccccc1C(=O)N(CCN1C(=O)c2cccc3cccc(c23)C1=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide?
The InChIKey is VGLRKYYZRRVRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c1-32(2,3)22-15-17-23(18-16-22)33(29(35)24-11-5-6-14-27(24)38-4)19-20-34-30(36)25-12-7-9-21-10-8-13-26(28(21)25)31(34)37/h5-18H,19-20H2,1-4H3.
What are the key properties of N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide?
N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide has a molecular weight of 506.60 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 3918544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).