3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride

C17H25ClN6O2 — CID 119391217

IUPAC3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCn1nnc2ccccc2c1=O)NCCCN1CCNCC1
InChIInChI=1S/C17H24N6O2.ClH/c24-16(19-7-3-10-22-12-8-18-9-13-22)6-11-23-17(25)14-4-1-2-5-15(14)20-21-23;/h1-2,4-5,18H,3,6-13H2,(H,19,24);1H
InChIKeyNMMVTRAAASRIKO-UHFFFAOYSA-N
MW380.88 g/mol
LogP0.01
Rot. Bonds7

About 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride

3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride (PubChem CID 119391217) has the molecular formula C17H25ClN6O2 and a molecular weight of 380.88 g/mol. Its IUPAC name is 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride.

Molecular Properties

Compound Name3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
PubChem CID119391217
Molecular FormulaC17H25ClN6O2
Molecular Weight380.88 g/mol
Exact Mass380.17
IUPAC Name3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
SMILESCl.O=C(CCn1nnc2ccccc2c1=O)NCCCN1CCNCC1
InChIInChI=1S/C17H24N6O2.ClH/c24-16(19-7-3-10-22-12-8-18-9-13-22)6-11-23-17(25)14-4-1-2-5-15(14)20-21-23;/h1-2,4-5,18H,3,6-13H2,(H,19,24);1H
InChIKeyNMMVTRAAASRIKO-UHFFFAOYSA-N
XLogP0.01
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 50.01
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

2-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperidin-1-ylpropyl)acetamide
CID 35410706
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-piperidin-4-ylpropanamide
CID 119386440
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 39444643
N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51266872
4-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-pyrrol-1-ylethyl)butanamide
CID 56761021
N-[2-(4-oxo-1,2,3-benzotriazin-3-yl)ethyl]-3-(4-oxoquinazolin-3-yl)propanamide
CID 91818526
3-[3-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 120656482
4-oxo-4-phenyl-N-(3-piperazin-1-ylpropyl)butanamide;hydrochloride
CID 119394229
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]-1,2,3-benzotriazin-4-one;hydrochloride
CID 119635546

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride?
The IUPAC name of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride (CID 119391217) is 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride.
What is the SMILES notation for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride?
The canonical SMILES for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride is Cl.O=C(CCn1nnc2ccccc2c1=O)NCCCN1CCNCC1.
What is the InChIKey of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride?
The InChIKey is NMMVTRAAASRIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.ClH/c24-16(19-7-3-10-22-12-8-18-9-13-22)6-11-23-17(25)14-4-1-2-5-15(14)20-21-23;/h1-2,4-5,18H,3,6-13H2,(H,19,24);1H.
What are the key properties of 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride?
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride is sourced from PubChem (CID 119391217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).