N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide

C18H22N6O3 — CID 8650800

IUPACN-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C18H22N6O3/c1-3-4-10-22(2)16(25)12-24-20-15(19-21-24)9-11-23-17(26)13-7-5-6-8-14(13)18(23)27/h5-8H,3-4,9-12H2,1-2H3
InChIKeyMPFQLTUTSZAJHG-UHFFFAOYSA-N
MW370.41 g/mol
LogP0.77
Rot. Bonds8

About N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide

N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide (PubChem CID 8650800) has the molecular formula C18H22N6O3 and a molecular weight of 370.41 g/mol. Its IUPAC name is N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide
PubChem CID8650800
Molecular FormulaC18H22N6O3
Molecular Weight370.41 g/mol
Exact Mass370.18
IUPAC NameN-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide
SMILESCCCCN(C)C(=O)Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1
InChIInChI=1S/C18H22N6O3/c1-3-4-10-22(2)16(25)12-24-20-15(19-21-24)9-11-23-17(26)13-7-5-6-8-14(13)18(23)27/h5-8H,3-4,9-12H2,1-2H3
InChIKeyMPFQLTUTSZAJHG-UHFFFAOYSA-N
XLogP0.77
TPSA101.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-phenacyltetrazol-5-yl)ethyl]isoindole-1,3-dione
CID 8520064
2-[2-[2-[2-oxo-2-(2,3,4,5-tetramethylphenyl)ethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520261
2-[2-[2-[2-(4-chlorophenyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520015
2-[2-[2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520049
2-[2-[2-[2-(1-adamantyl)-2-oxoethyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8520075
2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(4-methoxyphenyl)acetamide
CID 9055787
2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-(2-fluoro-4-methylphenyl)acetamide
CID 9055796
4-[methyl-[2-(5-phenyltetrazol-2-yl)acetyl]amino]butanoic acid
CID 119173060
2-[2-[2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]tetrazol-5-yl]ethyl]isoindole-1,3-dione
CID 8994465
[(2R,3R,4S,5E)-2,3,4-triacetyloxy-5-[[2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]acetyl]hydrazinylidene]pentyl] acetate
CID 71733238
2-[3-(1,3-dioxoisoindol-2-yl)propyl-ethylamino]-N,N-dimethylacetamide
CID 51086685
4-[methyl-[2-(1-methylidene-3-oxoisoindol-2-yl)acetyl]amino]butanoic acid
CID 119136436

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide?
The IUPAC name of N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide (CID 8650800) is N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide.
What is the SMILES notation for N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide?
The canonical SMILES for N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide is CCCCN(C)C(=O)Cn1nnc(CCN2C(=O)c3ccccc3C2=O)n1.
What is the InChIKey of N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide?
The InChIKey is MPFQLTUTSZAJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O3/c1-3-4-10-22(2)16(25)12-24-20-15(19-21-24)9-11-23-17(26)13-7-5-6-8-14(13)18(23)27/h5-8H,3-4,9-12H2,1-2H3.
What are the key properties of N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide?
N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide has a molecular weight of 370.41 g/mol, XLogP of 0.77, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[5-[2-(1,3-dioxoisoindol-2-yl)ethyl]tetrazol-2-yl]-N-methylacetamide is sourced from PubChem (CID 8650800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).