tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate

C20H22N2O4 — CID 141299270

IUPACtert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H22N2O4/c1-20(2,3)26-19(25)21-11-6-12-22-17(23)14-9-4-7-13-8-5-10-15(16(13)14)18(22)24/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,25)
InChIKeyCMGVMBXUSNLACU-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.35
Rot. Bonds4

About tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate

tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate (PubChem CID 141299270) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
PubChem CID141299270
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Nametert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIInChI=1S/C20H22N2O4/c1-20(2,3)26-19(25)21-11-6-12-22-17(23)14-9-4-7-13-8-5-10-15(16(13)14)18(22)24/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,25)
InChIKeyCMGVMBXUSNLACU-UHFFFAOYSA-N
XLogP3.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-(2,2-dimethylpropylamino)propyl]benzo[de]isoquinoline-1,3-dione
CID 142370915
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-methoxybutyl)butanamide
CID 55724619
2-(3-aminopropylamino)-N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]acetamide;dihydrochloride
CID 171345958
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[2-(methylamino)ethyl]butanamide
CID 119500481
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
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-hydroxyethyl)butanamide
CID 2922128
N-tert-butyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propanamide
CID 19172195
methyl (2S)-2-amino-5-(1,3-dioxobenzo[de]isoquinolin-2-yl)pentanoate
CID 10639819
3-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoylamino]propanoic acid
CID 119351013

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate (CID 141299270) is tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O.
What is the InChIKey of tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate?
The InChIKey is CMGVMBXUSNLACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(2,3)26-19(25)21-11-6-12-22-17(23)14-9-4-7-13-8-5-10-15(16(13)14)18(22)24/h4-5,7-10H,6,11-12H2,1-3H3,(H,21,25).
What are the key properties of tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate?
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate has a molecular weight of 354.41 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate is sourced from PubChem (CID 141299270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).