N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide

C19H19N5O2 — CID 95136208

IUPACN-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc21)NCCCn1nnc2ccccc21
InChIInChI=1S/C19H19N5O2/c25-18(12-16-13-6-1-2-7-14(13)19(26)21-16)20-10-5-11-24-17-9-4-3-8-15(17)22-23-24/h1-4,6-9,16H,5,10-12H2,(H,20,25)(H,21,26)/t16-/m0/s1
InChIKeySLSSFSHDULCCDK-INIZCTEOSA-N
MW349.39 g/mol
LogP1.81
Rot. Bonds6

About N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide

N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide (PubChem CID 95136208) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
PubChem CID95136208
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC NameN-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
SMILESO=C(C[C@@H]1NC(=O)c2ccccc21)NCCCn1nnc2ccccc21
InChIInChI=1S/C19H19N5O2/c25-18(12-16-13-6-1-2-7-14(13)19(26)21-16)20-10-5-11-24-17-9-4-3-8-15(17)22-23-24/h1-4,6-9,16H,5,10-12H2,(H,20,25)(H,21,26)/t16-/m0/s1
InChIKeySLSSFSHDULCCDK-INIZCTEOSA-N
XLogP1.81
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1H-benzimidazol-2-yl)ethyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 97496646
N-[3-(benzotriazol-1-yl)propyl]-2-morpholin-3-ylacetamide;hydrochloride
CID 154892791
N-[3-(benzotriazol-1-yl)propyl]pyrazolidine-3-carboxamide
CID 74546278
N-[3-(furan-2-yl)propyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 74230715
N-benzyl-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 7678919
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-3-yl)-N-[3-(benzotriazol-1-yl)propyl]propanamide
CID 134127687
N-[2-(benzotriazol-1-yl)ethyl]-2-(5-methyl-2-oxo-1,3-dihydroindol-3-yl)acetamide
CID 50968267
N-[3-(benzotriazol-1-yl)propyl]-2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 97444802
N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 102564423
(3S)-3-(benzotriazol-1-yl)-2,3-dihydroisoindol-1-one
CID 102207544
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 126828535

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
The IUPAC name of N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide (CID 95136208) is N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide.
What is the SMILES notation for N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
The canonical SMILES for N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide is O=C(C[C@@H]1NC(=O)c2ccccc21)NCCCn1nnc2ccccc21.
What is the InChIKey of N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
The InChIKey is SLSSFSHDULCCDK-INIZCTEOSA-N. The full InChI is InChI=1S/C19H19N5O2/c25-18(12-16-13-6-1-2-7-14(13)19(26)21-16)20-10-5-11-24-17-9-4-3-8-15(17)22-23-24/h1-4,6-9,16H,5,10-12H2,(H,20,25)(H,21,26)/t16-/m0/s1.
What are the key properties of N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide has a molecular weight of 349.39 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide is sourced from PubChem (CID 95136208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).