benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate

C19H19N8O4P — CID 155282703

IUPACbenzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate
SMILESN/C(=N\CCCN(C(=O)On1nnc2ccccc21)N1C(=O)c2ccccc2C1=O)NP
InChIInChI=1S/C19H19N8O4P/c20-18(23-32)21-10-5-11-25(26-16(28)12-6-1-2-7-13(12)17(26)29)19(30)31-27-15-9-4-3-8-14(15)22-24-27/h1-4,6-9H,5,10-11,32H2,(H3,20,21,23)
InChIKeyFSXBYWUYMVCJPP-UHFFFAOYSA-N
MW454.39 g/mol
LogP0.58
Rot. Bonds6

About benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate

benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate (PubChem CID 155282703) has the molecular formula C19H19N8O4P and a molecular weight of 454.39 g/mol. Its IUPAC name is benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate.

Molecular Properties

Compound Namebenzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate
PubChem CID155282703
Molecular FormulaC19H19N8O4P
Molecular Weight454.39 g/mol
Exact Mass454.13
IUPAC Namebenzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate
SMILESN/C(=N\CCCN(C(=O)On1nnc2ccccc21)N1C(=O)c2ccccc2C1=O)NP
InChIInChI=1S/C19H19N8O4P/c20-18(23-32)21-10-5-11-25(26-16(28)12-6-1-2-7-13(12)17(26)29)19(30)31-27-15-9-4-3-8-14(15)22-24-27/h1-4,6-9H,5,10-11,32H2,(H3,20,21,23)
InChIKeyFSXBYWUYMVCJPP-UHFFFAOYSA-N
XLogP0.58
TPSA148.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.39
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzotriazol-1-yl N-(3-amino-3-oxopropyl)-N-(1,3-dioxoisoindol-2-yl)carbamate
CID 155638403
benzotriazol-1-yl benzotriazol-1-yloxycarbonyl carbonate
CID 10290998
(1,3-dioxoisoindol-2-yl) 3-(benzotriazol-1-yloxy)propanoate
CID 102387166
benzotriazol-1-yl sulfanyl carbonate
CID 135280821
benzotriazol-1-yl 2-(methylamino)acetate
CID 58945313
benzotriazol-1-yl 2-acetamidoacetate
CID 11322253
benzotriazol-1-yl 3-methylbutyl carbonate
CID 91380083
benzotriazol-1-yl (2S)-2-(dibenzylamino)propanoate
CID 11417792
N-(1,3-dioxoisoindol-2-yl)-N-propan-2-ylbenzotriazole-1-carboxamide
CID 155280774
N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride
CID 134134296
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

Frequently Asked Questions

What is the IUPAC name of benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate?
The IUPAC name of benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate (CID 155282703) is benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate.
What is the SMILES notation for benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate?
The canonical SMILES for benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate is N/C(=N\CCCN(C(=O)On1nnc2ccccc21)N1C(=O)c2ccccc2C1=O)NP.
What is the InChIKey of benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate?
The InChIKey is FSXBYWUYMVCJPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N8O4P/c20-18(23-32)21-10-5-11-25(26-16(28)12-6-1-2-7-13(12)17(26)29)19(30)31-27-15-9-4-3-8-14(15)22-24-27/h1-4,6-9H,5,10-11,32H2,(H3,20,21,23).
What are the key properties of benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate?
benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate has a molecular weight of 454.39 g/mol, XLogP of 0.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzotriazol-1-yl N-[3-[[amino-(phosphanylamino)methylidene]amino]propyl]-N-(1,3-dioxoisoindol-2-yl)carbamate is sourced from PubChem (CID 155282703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).