N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

C21H25N5O2 — CID 51266872

IUPACN-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCN(CCCNC(=O)CCn1nnc2ccccc2c1=O)Cc1ccccc1
InChIInChI=1S/C21H25N5O2/c1-25(16-17-8-3-2-4-9-17)14-7-13-22-20(27)12-15-26-21(28)18-10-5-6-11-19(18)23-24-26/h2-6,8-11H,7,12-16H2,1H3,(H,22,27)
InChIKeyFLEYKSUXYMUFCI-UHFFFAOYSA-N
MW379.46 g/mol
LogP1.82
Rot. Bonds9

About N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (PubChem CID 51266872) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.

Molecular Properties

Compound NameN-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
PubChem CID51266872
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC NameN-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
SMILESCN(CCCNC(=O)CCn1nnc2ccccc2c1=O)Cc1ccccc1
InChIInChI=1S/C21H25N5O2/c1-25(16-17-8-3-2-4-9-17)14-7-13-22-20(27)12-15-26-21(28)18-10-5-6-11-19(18)23-24-26/h2-6,8-11H,7,12-16H2,1H3,(H,22,27)
InChIKeyFLEYKSUXYMUFCI-UHFFFAOYSA-N
XLogP1.82
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)-3-phenylpropyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 51265252
2-methyl-N-[2-[3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoylamino]ethyl]propanamide
CID 39436419
N-[2-(ethylamino)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide;hydrochloride
CID 119505285
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(2-phenylsulfanylethyl)propanamide
CID 39444643
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39437289
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-(3-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 119391217
3-(4-oxo-1,2,3-benzotriazin-3-yl)-N-[(3-phenoxyphenyl)methyl]propanamide
CID 39576535
tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate
CID 56794793
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
N-[(2-fluorophenyl)methyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 39430248
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-oxo-1,2,3-benzotriazin-3-yl)propanoate
CID 38860823

Frequently Asked Questions

What is the IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The IUPAC name of N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide (CID 51266872) is N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide.
What is the SMILES notation for N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The canonical SMILES for N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is CN(CCCNC(=O)CCn1nnc2ccccc2c1=O)Cc1ccccc1.
What is the InChIKey of N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
The InChIKey is FLEYKSUXYMUFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-25(16-17-8-3-2-4-9-17)14-7-13-22-20(27)12-15-26-21(28)18-10-5-6-11-19(18)23-24-26/h2-6,8-11H,7,12-16H2,1H3,(H,22,27).
What are the key properties of N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide?
N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide has a molecular weight of 379.46 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[benzyl(methyl)amino]propyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide is sourced from PubChem (CID 51266872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).