N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride

C15H26Cl2N6O2 — CID 134134296

IUPACN-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride
SMILESCl.Cl.NCCCCN(CCCN)C(=O)COn1nnc2ccccc21
InChIInChI=1S/C15H24N6O2.2ClH/c16-8-3-4-10-20(11-5-9-17)15(22)12-23-21-14-7-2-1-6-13(14)18-19-21;;/h1-2,6-7H,3-5,8-12,16-17H2;2*1H
InChIKeyJFWVJPHMMJGWKN-UHFFFAOYSA-N
MW393.32 g/mol
LogP0.62
Rot. Bonds10

About N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride

N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride (PubChem CID 134134296) has the molecular formula C15H26Cl2N6O2 and a molecular weight of 393.32 g/mol. Its IUPAC name is N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride
PubChem CID134134296
Molecular FormulaC15H26Cl2N6O2
Molecular Weight393.32 g/mol
Exact Mass392.15
IUPAC NameN-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride
SMILESCl.Cl.NCCCCN(CCCN)C(=O)COn1nnc2ccccc21
InChIInChI=1S/C15H24N6O2.2ClH/c16-8-3-4-10-20(11-5-9-17)15(22)12-23-21-14-7-2-1-6-13(14)18-19-21;;/h1-2,6-7H,3-5,8-12,16-17H2;2*1H
InChIKeyJFWVJPHMMJGWKN-UHFFFAOYSA-N
XLogP0.62
TPSA112.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(4-aminobutyl)-2-(benzotriazol-1-yloxy)acetamide
CID 134137184
2-(benzotriazol-1-yloxy)-N-benzyl-N-(2-phenylethyl)acetamide
CID 7668531
N-[4-(3-aminopropylamino)butyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride
CID 134134597
N-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(benzotriazol-1-yloxy)acetamide
CID 134149149
2-(benzotriazol-1-yloxy)-N-benzyl-N-tert-butylacetamide
CID 35932817
ethyl 4-(benzotriazol-1-yloxy)butanoate
CID 86214359
2-(benzotriazol-1-yloxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 47018917
(2S)-1-(benzotriazol-1-yloxy)propan-2-ol
CID 130556874
2-(benzotriazol-1-yloxy)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 7668572
2-(benzotriazol-1-yloxy)-N-cyclopropyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 71997092
2-(benzotriazol-1-yloxy)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 25369196
2-(benzotriazol-1-yloxy)-N-(3,3-diphenylpropyl)acetamide
CID 7668592

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride?
The IUPAC name of N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride (CID 134134296) is N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride.
What is the SMILES notation for N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride?
The canonical SMILES for N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride is Cl.Cl.NCCCCN(CCCN)C(=O)COn1nnc2ccccc21.
What is the InChIKey of N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride?
The InChIKey is JFWVJPHMMJGWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2.2ClH/c16-8-3-4-10-20(11-5-9-17)15(22)12-23-21-14-7-2-1-6-13(14)18-19-21;;/h1-2,6-7H,3-5,8-12,16-17H2;2*1H.
What are the key properties of N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride?
N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride has a molecular weight of 393.32 g/mol, XLogP of 0.62, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-N-(3-aminopropyl)-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride is sourced from PubChem (CID 134134296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).