N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide

C17H16N4O2 — CID 4796162

IUPACN-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)NC(CC(=O)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N4O2/c1-12(22)18-15(13-7-3-2-4-8-13)11-17(23)21-16-10-6-5-9-14(16)19-20-21/h2-10,15H,11H2,1H3,(H,18,22)
InChIKeySSEGBADTQMDCLL-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.34
Rot. Bonds4

About N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide

N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide (PubChem CID 4796162) has the molecular formula C17H16N4O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide
PubChem CID4796162
Molecular FormulaC17H16N4O2
Molecular Weight308.34 g/mol
Exact Mass308.13
IUPAC NameN-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide
SMILESCC(=O)NC(CC(=O)n1nnc2ccccc21)c1ccccc1
InChIInChI=1S/C17H16N4O2/c1-12(22)18-15(13-7-3-2-4-8-13)11-17(23)21-16-10-6-5-9-14(16)19-20-21/h2-10,15H,11H2,1H3,(H,18,22)
InChIKeySSEGBADTQMDCLL-UHFFFAOYSA-N
XLogP2.34
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-(benzotriazol-1-yl)-3-phenylbutan-1-one
CID 40567507
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
N-(3-methyl-1-phenylbut-3-enyl)acetamide
CID 69439748
(3S)-3-acetamido-3-phenylpropanoate
CID 6935995
N-[3-(4-methylpiperazin-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 78773774
N-[3-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 86933017
N-[(1S)-3-oxo-1-phenyl-3-[(3R)-3-(trifluoromethyl)piperidin-1-yl]propyl]acetamide
CID 36940029
(3S)-3-acetamido-N-cyclopropyl-3-phenylpropanamide
CID 9165607
N-[2-(benzotriazole-1-carbonyl)phenyl]acetamide
CID 3356312
1-(3-acetamido-3-phenylpropanoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251493
N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide
CID 3174355
N-[3-(4-methyl-1,4-diazepan-1-yl)-3-oxo-1-phenylpropyl]acetamide
CID 42904870

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide (CID 4796162) is N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide is CC(=O)NC(CC(=O)n1nnc2ccccc21)c1ccccc1.
What is the InChIKey of N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide?
The InChIKey is SSEGBADTQMDCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O2/c1-12(22)18-15(13-7-3-2-4-8-13)11-17(23)21-16-10-6-5-9-14(16)19-20-21/h2-10,15H,11H2,1H3,(H,18,22).
What are the key properties of N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide?
N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide has a molecular weight of 308.34 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)-3-oxo-1-phenylpropyl]acetamide is sourced from PubChem (CID 4796162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).