tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate

C18H28N6O3 — CID 71169289

IUPACtert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN)CCCNc1nc2ccccc2[n+]([O-])n1
InChIInChI=1S/C18H28N6O3/c1-18(2,3)27-17(25)23(12-6-10-19)13-7-11-20-16-21-14-8-4-5-9-15(14)24(26)22-16/h4-5,8-9H,6-7,10-13,19H2,1-3H3,(H,20,21,22)
InChIKeyXHVPVSBRDSVDGF-UHFFFAOYSA-N
MW376.46 g/mol
LogP1.65
Rot. Bonds8

About tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate

tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate (PubChem CID 71169289) has the molecular formula C18H28N6O3 and a molecular weight of 376.46 g/mol. Its IUPAC name is tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate
PubChem CID71169289
Molecular FormulaC18H28N6O3
Molecular Weight376.46 g/mol
Exact Mass376.22
IUPAC Nametert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCN)CCCNc1nc2ccccc2[n+]([O-])n1
InChIInChI=1S/C18H28N6O3/c1-18(2,3)27-17(25)23(12-6-10-19)13-7-11-20-16-21-14-8-4-5-9-15(14)24(26)22-16/h4-5,8-9H,6-7,10-13,19H2,1-3H3,(H,20,21,22)
InChIKeyXHVPVSBRDSVDGF-UHFFFAOYSA-N
XLogP1.65
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate (CID 71169289) is tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCN)CCCNc1nc2ccccc2[n+]([O-])n1.
What is the InChIKey of tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate?
The InChIKey is XHVPVSBRDSVDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O3/c1-18(2,3)27-17(25)23(12-6-10-19)13-7-11-20-16-21-14-8-4-5-9-15(14)24(26)22-16/h4-5,8-9H,6-7,10-13,19H2,1-3H3,(H,20,21,22).
What are the key properties of tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate?
tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate has a molecular weight of 376.46 g/mol, XLogP of 1.65, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-aminopropyl)-N-[3-[(1-oxido-1,2,4-benzotriazin-1-ium-3-yl)amino]propyl]carbamate is sourced from PubChem (CID 71169289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).