N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

C19H25N3O5 — CID 19170067

IUPACN-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCCCC(CC)CNC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H25N3O5/c1-3-5-7-13(4-2)12-20-16(23)10-11-21-18(24)14-8-6-9-15(22(26)27)17(14)19(21)25/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,20,23)
InChIKeyFPRUQABOQAVOHP-UHFFFAOYSA-N
MW375.43 g/mol
LogP2.91
Rot. Bonds10

About N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide

N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 19170067) has the molecular formula C19H25N3O5 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID19170067
Molecular FormulaC19H25N3O5
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC NameN-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCCCCC(CC)CNC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C19H25N3O5/c1-3-5-7-13(4-2)12-20-16(23)10-11-21-18(24)14-8-6-9-15(22(26)27)17(14)19(21)25/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,20,23)
InChIKeyFPRUQABOQAVOHP-UHFFFAOYSA-N
XLogP2.91
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

3-(1,3-dioxoisoindol-2-yl)-N-[(2S)-2-ethylhexyl]propanamide
CID 8712890
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-[2-(dimethylamino)ethyl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839140
N-(2,6-diethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1189023
butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
4-ethylsulfonyl-2-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]butanoic acid
CID 108731640
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide (CID 19170067) is N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is CCCCC(CC)CNC(=O)CCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is FPRUQABOQAVOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O5/c1-3-5-7-13(4-2)12-20-16(23)10-11-21-18(24)14-8-6-9-15(22(26)27)17(14)19(21)25/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,20,23).
What are the key properties of N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide?
N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 375.43 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylhexyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 19170067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).