N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide

C23H25N3O6 — CID 23745308

IUPACN-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
SMILESCCOc1ccc(N2C(=O)CC(N(C(=O)c3cccc([N+](=O)[O-])c3)C(C)CC)C2=O)cc1
InChIInChI=1S/C23H25N3O6/c1-4-15(3)24(22(28)16-7-6-8-18(13-16)26(30)31)20-14-21(27)25(23(20)29)17-9-11-19(12-10-17)32-5-2/h6-13,15,20H,4-5,14H2,1-3H3
InChIKeyWKBCONCXAWOFHK-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.57
Rot. Bonds8

About N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide

N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide (PubChem CID 23745308) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
PubChem CID23745308
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC NameN-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
SMILESCCOc1ccc(N2C(=O)CC(N(C(=O)c3cccc([N+](=O)[O-])c3)C(C)CC)C2=O)cc1
InChIInChI=1S/C23H25N3O6/c1-4-15(3)24(22(28)16-7-6-8-18(13-16)26(30)31)20-14-21(27)25(23(20)29)17-9-11-19(12-10-17)32-5-2/h6-13,15,20H,4-5,14H2,1-3H3
InChIKeyWKBCONCXAWOFHK-UHFFFAOYSA-N
XLogP3.57
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butan-2-yl-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-4-nitrobenzamide
CID 23944538
N-butan-2-yl-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methoxybenzamide
CID 23745207
methyl 4-[3-[butan-2-yl-(3-methoxybenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23860694
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23745291
N-butan-2-yl-4-chloro-N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23803417
N-butan-2-yl-N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-3-methylbenzamide
CID 23774559
N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N'-propanoylbenzohydrazide
CID 3969845
N-butan-2-yl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-methylbenzamide
CID 25038531
N-butan-2-yl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzamide
CID 23888636
N-butan-2-yl-4-chloro-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-3-nitrobenzamide
CID 25049612
N-benzyl-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide
CID 23888543
N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitro-N-(2-phenylethyl)benzamide
CID 23972555

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
The IUPAC name of N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide (CID 23745308) is N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide.
What is the SMILES notation for N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
The canonical SMILES for N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide is CCOc1ccc(N2C(=O)CC(N(C(=O)c3cccc([N+](=O)[O-])c3)C(C)CC)C2=O)cc1.
What is the InChIKey of N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
The InChIKey is WKBCONCXAWOFHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-4-15(3)24(22(28)16-7-6-8-18(13-16)26(30)31)20-14-21(27)25(23(20)29)17-9-11-19(12-10-17)32-5-2/h6-13,15,20H,4-5,14H2,1-3H3.
What are the key properties of N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide?
N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide has a molecular weight of 439.47 g/mol, XLogP of 3.57, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-3-nitrobenzamide is sourced from PubChem (CID 23745308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).