N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide

C18H21N3O5 — CID 4108672

IUPACN-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCCCC1
InChIInChI=1S/C18H21N3O5/c22-15(19-12-6-2-1-3-7-12)10-5-11-20-17(23)13-8-4-9-14(21(25)26)16(13)18(20)24/h4,8-9,12H,1-3,5-7,10-11H2,(H,19,22)
InChIKeyRKGUNRNZRKIYPO-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.42
Rot. Bonds6

About N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide

N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 4108672) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
PubChem CID4108672
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC NameN-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
SMILESO=C(CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCCCC1
InChIInChI=1S/C18H21N3O5/c22-15(19-12-6-2-1-3-7-12)10-5-11-20-17(23)13-8-4-9-14(21(25)26)16(13)18(20)24/h4,8-9,12H,1-3,5-7,10-11H2,(H,19,22)
InChIKeyRKGUNRNZRKIYPO-UHFFFAOYSA-N
XLogP2.42
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.42
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

N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-(1,1-dioxothiolan-3-yl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 18593880
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19184192
N-cyclopentyl-3-(4-fluoro-1,3-dioxoisoindol-2-yl)propanamide
CID 113202679
4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
CID 108743913
N-(6-chloro-3,4-dihydro-2H-chromen-4-yl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 108742214
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclooctylbutanamide
CID 36597584

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide (CID 4108672) is N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide is O=C(CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is RKGUNRNZRKIYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c22-15(19-12-6-2-1-3-7-12)10-5-11-20-17(23)13-8-4-9-14(21(25)26)16(13)18(20)24/h4,8-9,12H,1-3,5-7,10-11H2,(H,19,22).
What are the key properties of N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide?
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 359.38 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 4108672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).