benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate

C18H14N6O5 — CID 155638403

IUPACbenzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
SMILESNC(=O)CCN(C(=O)On1nnc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N6O5/c19-15(25)9-10-22(23-16(26)11-5-1-2-6-12(11)17(23)27)18(28)29-24-14-8-4-3-7-13(14)20-21-24/h1-8H,9-10H2,(H2,19,25)
InChIKeyUDFMDMCBLCFCCM-UHFFFAOYSA-N
MW394.35 g/mol
LogP0.37
Rot. Bonds5

About benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate

benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate (PubChem CID 155638403) has the molecular formula C18H14N6O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate.

Molecular Properties

Compound Namebenzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
PubChem CID155638403
Molecular FormulaC18H14N6O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Namebenzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
SMILESNC(=O)CCN(C(=O)On1nnc2ccccc21)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14N6O5/c19-15(25)9-10-22(23-16(26)11-5-1-2-6-12(11)17(23)27)18(28)29-24-14-8-4-3-7-13(14)20-21-24/h1-8H,9-10H2,(H2,19,25)
InChIKeyUDFMDMCBLCFCCM-UHFFFAOYSA-N
XLogP0.37
TPSA140.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 155282703
(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate
CID 102387166
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
benzotriazol-1-yl sulfanyl carbonate
CID 135280821
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
CID 11417792
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
N-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylbenzotriazole-1-carboxamide
CID 155280774
bis(benzotriazol-1-yl) (2S)-2-benzylbutanedioate
CID 10718031
[benzotriazol-1-yloxy-[methyl-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]amino]methylidene]-dimethylazanium
CID 118577897
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
benzotriazol-1-yl 3-(5-oxo-2H-pyrrol-1-yl)propanoate
CID 163691874

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate?
The IUPAC name of benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate (CID 155638403) is benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate.
What is the SMILES notation for benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate?
The canonical SMILES for benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate is NC(=O)CCN(C(=O)On1nnc2ccccc21)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate?
The InChIKey is UDFMDMCBLCFCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O5/c19-15(25)9-10-22(23-16(26)11-5-1-2-6-12(11)17(23)27)18(28)29-24-14-8-4-3-7-13(14)20-21-24/h1-8H,9-10H2,(H2,19,25).
What are the key properties of benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate?
benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate has a molecular weight of 394.35 g/mol, XLogP of 0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate is sourced from PubChem (CID 155638403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).