N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

C24H27N3O5 — CID 19170154

IUPACN-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESCCCCc1ccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C24H27N3O5/c1-2-3-8-17-12-14-18(15-13-17)25-21(28)11-5-4-6-16-26-23(29)19-9-7-10-20(27(31)32)22(19)24(26)30/h7,9-10,12-15H,2-6,8,11,16H2,1H3,(H,25,28)
InChIKeyHUWBOLXPJSOARH-UHFFFAOYSA-N
MW437.50 g/mol
LogP4.73
Rot. Bonds11

About N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 19170154) has the molecular formula C24H27N3O5 and a molecular weight of 437.50 g/mol. Its IUPAC name is N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID19170154
Molecular FormulaC24H27N3O5
Molecular Weight437.50 g/mol
Exact Mass437.20
IUPAC NameN-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESCCCCc1ccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C24H27N3O5/c1-2-3-8-17-12-14-18(15-13-17)25-21(28)11-5-4-6-16-26-23(29)19-9-7-10-20(27(31)32)22(19)24(26)30/h7,9-10,12-15H,2-6,8,11,16H2,1H3,(H,25,28)
InChIKeyHUWBOLXPJSOARH-UHFFFAOYSA-N
XLogP4.73
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045
N-(4-butylphenyl)-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 2204148
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19170173
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
butyl 4-[3-(4-nitro-1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
CID 19170047
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-(4-ethoxyphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 1115318
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19184667
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (CID 19170154) is N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is CCCCc1ccc(NC(=O)CCCCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is HUWBOLXPJSOARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O5/c1-2-3-8-17-12-14-18(15-13-17)25-21(28)11-5-4-6-16-26-23(29)19-9-7-10-20(27(31)32)22(19)24(26)30/h7,9-10,12-15H,2-6,8,11,16H2,1H3,(H,25,28).
What are the key properties of N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 437.50 g/mol, XLogP of 4.73, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 19170154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).