6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide

C22H28N4O3 — CID 19462866

IUPAC6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide
SMILESCCn1cc(C(C)NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(C)n1
InChIInChI=1S/C22H28N4O3/c1-4-25-14-19(16(3)24-25)15(2)23-20(27)12-6-5-9-13-26-21(28)17-10-7-8-11-18(17)22(26)29/h7-8,10-11,14-15H,4-6,9,12-13H2,1-3H3,(H,23,27)
InChIKeyHXSIASWQKWSFOK-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.25
Rot. Bonds9

About 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide

6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide (PubChem CID 19462866) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide
PubChem CID19462866
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide
SMILESCCn1cc(C(C)NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(C)n1
InChIInChI=1S/C22H28N4O3/c1-4-25-14-19(16(3)24-25)15(2)23-20(27)12-6-5-9-13-26-21(28)17-10-7-8-11-18(17)22(26)29/h7-8,10-11,14-15H,4-6,9,12-13H2,1-3H3,(H,23,27)
InChIKeyHXSIASWQKWSFOK-UHFFFAOYSA-N
XLogP3.25
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-4-(1H-indol-3-yl)butanamide
CID 19462809
N-[(1S)-1-(2-bromophenyl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 8759838
methyl 2-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]propanoate
CID 19166825
N-[(1S)-1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-3-naphthalen-2-ylsulfonylpropanamide
CID 51392312
4-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 41014156
3-(4-bromo-5-methylpyrazol-1-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]propanamide
CID 19570207
1-butyl-3-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]urea
CID 19414910
7-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]heptanamide
CID 40786470
3-(1,3-dioxoisoindol-2-yl)-N-[1-(4-phenylphenyl)ethyl]propanamide
CID 42896543
3-(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(4-phenylphenyl)ethyl]propanamide
CID 27782319
ethyl 3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 5115973
ethyl (3R)-3-[6-(1,3-dioxoisoindol-2-yl)hexanoylamino]-3-(4-methylphenyl)propanoate
CID 40849661

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide?
The IUPAC name of 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide (CID 19462866) is 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide.
What is the SMILES notation for 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide?
The canonical SMILES for 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide is CCn1cc(C(C)NC(=O)CCCCCN2C(=O)c3ccccc3C2=O)c(C)n1.
What is the InChIKey of 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide?
The InChIKey is HXSIASWQKWSFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-4-25-14-19(16(3)24-25)15(2)23-20(27)12-6-5-9-13-26-21(28)17-10-7-8-11-18(17)22(26)29/h7-8,10-11,14-15H,4-6,9,12-13H2,1-3H3,(H,23,27).
What are the key properties of 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide?
6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide has a molecular weight of 396.49 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxoisoindol-2-yl)-N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]hexanamide is sourced from PubChem (CID 19462866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).