tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate

C17H25N5O3 — CID 56794793

IUPACtert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C17H25N5O3/c1-17(2,3)25-16(24)18-10-7-11-21(4)12-22-15(23)13-8-5-6-9-14(13)19-20-22/h5-6,8-9H,7,10-12H2,1-4H3,(H,18,24)
InChIKeyKCDWWKBTUREFKZ-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.60
Rot. Bonds6

About tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate

tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate (PubChem CID 56794793) has the molecular formula C17H25N5O3 and a molecular weight of 347.42 g/mol. Its IUPAC name is tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate
PubChem CID56794793
Molecular FormulaC17H25N5O3
Molecular Weight347.42 g/mol
Exact Mass347.20
IUPAC Nametert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C17H25N5O3/c1-17(2,3)25-16(24)18-10-7-11-21(4)12-22-15(23)13-8-5-6-9-14(13)19-20-22/h5-6,8-9H,7,10-12H2,1-4H3,(H,18,24)
InChIKeyKCDWWKBTUREFKZ-UHFFFAOYSA-N
XLogP1.60
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate (CID 56794793) is tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate is CN(CCCNC(=O)OC(C)(C)C)Cn1nnc2ccccc2c1=O.
What is the InChIKey of tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate?
The InChIKey is KCDWWKBTUREFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3/c1-17(2,3)25-16(24)18-10-7-11-21(4)12-22-15(23)13-8-5-6-9-14(13)19-20-22/h5-6,8-9H,7,10-12H2,1-4H3,(H,18,24).
What are the key properties of tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate?
tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate has a molecular weight of 347.42 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate is sourced from PubChem (CID 56794793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).