N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide

C18H22N4O6 — CID 108542732

IUPACN-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(C)C(=O)NCCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H22N4O6/c1-11(2)16(24)20-8-7-19-15(23)4-3-9-21-17(25)13-6-5-12(22(27)28)10-14(13)18(21)26/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyBQMYCCWYUPTKBR-UHFFFAOYSA-N
MW390.40 g/mol
LogP0.86
Rot. Bonds9

About N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide

N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 108542732) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID108542732
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC NameN-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESCC(C)C(=O)NCCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C18H22N4O6/c1-11(2)16(24)20-8-7-19-15(23)4-3-9-21-17(25)13-6-5-12(22(27)28)10-14(13)18(21)26/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,23)(H,20,24)
InChIKeyBQMYCCWYUPTKBR-UHFFFAOYSA-N
XLogP0.86
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-chloropropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108574091
3,3-dimethyl-N-[2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]ethyl]butanamide
CID 108574092
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
N-[2-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propylcarbamoylamino]ethyl]acetamide
CID 108890314
1-(2-hydroxypropyl)-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890207
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
1-butan-2-yl-3-[3-(5-nitro-1,3-dioxoisoindol-2-yl)propyl]urea
CID 108890103
3-[[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzoic acid
CID 108745385
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide (CID 108542732) is N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide is CC(C)C(=O)NCCNC(=O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is BQMYCCWYUPTKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-11(2)16(24)20-8-7-19-15(23)4-3-9-21-17(25)13-6-5-12(22(27)28)10-14(13)18(21)26/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,23)(H,20,24).
What are the key properties of N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide?
N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 390.40 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylpropanoylamino)ethyl]-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 108542732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).