N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride

C15H26Cl2N6O2 — CID 134156834

IUPACN-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride
SMILESCl.Cl.NCCCCNCCCNC(=O)COn1nnc2ccccc21
InChIInChI=1S/C15H24N6O2.2ClH/c16-8-3-4-9-17-10-5-11-18-15(22)12-23-21-14-7-2-1-6-13(14)19-20-21;;/h1-2,6-7,17H,3-5,8-12,16H2,(H,18,22);2*1H
InChIKeyLQHDLCCGZFXNAN-UHFFFAOYSA-N
MW393.32 g/mol
LogP0.54
Rot. Bonds11

About N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride

N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride (PubChem CID 134156834) has the molecular formula C15H26Cl2N6O2 and a molecular weight of 393.32 g/mol. Its IUPAC name is N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride.

Molecular Properties

Compound NameN-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride
PubChem CID134156834
Molecular FormulaC15H26Cl2N6O2
Molecular Weight393.32 g/mol
Exact Mass392.15
IUPAC NameN-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride
SMILESCl.Cl.NCCCCNCCCNC(=O)COn1nnc2ccccc21
InChIInChI=1S/C15H24N6O2.2ClH/c16-8-3-4-9-17-10-5-11-18-15(22)12-23-21-14-7-2-1-6-13(14)19-20-21;;/h1-2,6-7,17H,3-5,8-12,16H2,(H,18,22);2*1H
InChIKeyLQHDLCCGZFXNAN-UHFFFAOYSA-N
XLogP0.54
TPSA107.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.32
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride?
The IUPAC name of N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride (CID 134156834) is N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride.
What is the SMILES notation for N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride?
The canonical SMILES for N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride is Cl.Cl.NCCCCNCCCNC(=O)COn1nnc2ccccc21.
What is the InChIKey of N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride?
The InChIKey is LQHDLCCGZFXNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N6O2.2ClH/c16-8-3-4-9-17-10-5-11-18-15(22)12-23-21-14-7-2-1-6-13(14)19-20-21;;/h1-2,6-7,17H,3-5,8-12,16H2,(H,18,22);2*1H.
What are the key properties of N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride?
N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride has a molecular weight of 393.32 g/mol, XLogP of 0.54, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-aminobutylamino)propyl]-2-(benzotriazol-1-yloxy)acetamide;dihydrochloride is sourced from PubChem (CID 134156834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).