N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide

C17H20N6O3 — CID 167964328

IUPACN-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESC[C@H](N)Cn1cc(CNC(=O)c2ccc(N3C(=O)CCC3=O)cc2)nn1
InChIInChI=1S/C17H20N6O3/c1-11(18)9-22-10-13(20-21-22)8-19-17(26)12-2-4-14(5-3-12)23-15(24)6-7-16(23)25/h2-5,10-11H,6-9,18H2,1H3,(H,19,26)/t11-/m0/s1
InChIKeyGDEUSDCZYLRCIS-NSHDSACASA-N
MW356.39 g/mol
LogP0.21
Rot. Bonds6

About N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide

N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide (PubChem CID 167964328) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide.

Molecular Properties

Compound NameN-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
PubChem CID167964328
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC NameN-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide
SMILESC[C@H](N)Cn1cc(CNC(=O)c2ccc(N3C(=O)CCC3=O)cc2)nn1
InChIInChI=1S/C17H20N6O3/c1-11(18)9-22-10-13(20-21-22)8-19-17(26)12-2-4-14(5-3-12)23-15(24)6-7-16(23)25/h2-5,10-11H,6-9,18H2,1H3,(H,19,26)/t11-/m0/s1
InChIKeyGDEUSDCZYLRCIS-NSHDSACASA-N
XLogP0.21
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The IUPAC name of N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide (CID 167964328) is N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide.
What is the SMILES notation for N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The canonical SMILES for N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide is C[C@H](N)Cn1cc(CNC(=O)c2ccc(N3C(=O)CCC3=O)cc2)nn1.
What is the InChIKey of N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
The InChIKey is GDEUSDCZYLRCIS-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N6O3/c1-11(18)9-22-10-13(20-21-22)8-19-17(26)12-2-4-14(5-3-12)23-15(24)6-7-16(23)25/h2-5,10-11H,6-9,18H2,1H3,(H,19,26)/t11-/m0/s1.
What are the key properties of N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide?
N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide has a molecular weight of 356.39 g/mol, XLogP of 0.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2S)-2-aminopropyl]triazol-4-yl]methyl]-4-(2,5-dioxopyrrolidin-1-yl)benzamide is sourced from PubChem (CID 167964328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).