N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide

C15H16N6O3 — CID 594690

IUPACN-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide
SMILESCC(=O)NC(CCCN1C(=O)c2ccccc2C1=O)c1nn[nH]n1
InChIInChI=1S/C15H16N6O3/c1-9(22)16-12(13-17-19-20-18-13)7-4-8-21-14(23)10-5-2-3-6-11(10)15(21)24/h2-3,5-6,12H,4,7-8H2,1H3,(H,16,22)(H,17,18,19,20)
InChIKeyTYIBNVCNEKXNAM-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.45
Rot. Bonds6

About N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide

N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide (PubChem CID 594690) has the molecular formula C15H16N6O3 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide.

Molecular Properties

Compound NameN-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide
PubChem CID594690
Molecular FormulaC15H16N6O3
Molecular Weight328.33 g/mol
Exact Mass328.13
IUPAC NameN-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide
SMILESCC(=O)NC(CCCN1C(=O)c2ccccc2C1=O)c1nn[nH]n1
InChIInChI=1S/C15H16N6O3/c1-9(22)16-12(13-17-19-20-18-13)7-4-8-21-14(23)10-5-2-3-6-11(10)15(21)24/h2-3,5-6,12H,4,7-8H2,1H3,(H,16,22)(H,17,18,19,20)
InChIKeyTYIBNVCNEKXNAM-UHFFFAOYSA-N
XLogP0.45
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide?
The IUPAC name of N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide (CID 594690) is N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide.
What is the SMILES notation for N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide?
The canonical SMILES for N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide is CC(=O)NC(CCCN1C(=O)c2ccccc2C1=O)c1nn[nH]n1.
What is the InChIKey of N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide?
The InChIKey is TYIBNVCNEKXNAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O3/c1-9(22)16-12(13-17-19-20-18-13)7-4-8-21-14(23)10-5-2-3-6-11(10)15(21)24/h2-3,5-6,12H,4,7-8H2,1H3,(H,16,22)(H,17,18,19,20).
What are the key properties of N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide?
N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide has a molecular weight of 328.33 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-dioxoisoindol-2-yl)-1-(2H-tetrazol-5-yl)butyl]acetamide is sourced from PubChem (CID 594690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).