N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

C20H25N3O5 — CID 19242052

IUPACN-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C20H25N3O5/c1-12-11-13(23(27)28)5-6-15(12)21-16(24)8-10-22-17(25)14-7-9-20(4,18(22)26)19(14,2)3/h5-6,11,14H,7-10H2,1-4H3,(H,21,24)
InChIKeyXJZXEXWYBUHZQB-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.04
Rot. Bonds5

About N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide

N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (PubChem CID 19242052) has the molecular formula C20H25N3O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
PubChem CID19242052
Molecular FormulaC20H25N3O5
Molecular Weight387.44 g/mol
Exact Mass387.18
IUPAC NameN-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)CCN1C(=O)C2CCC(C)(C1=O)C2(C)C
InChIInChI=1S/C20H25N3O5/c1-12-11-13(23(27)28)5-6-15(12)21-16(24)8-10-22-17(25)14-7-9-20(4,18(22)26)19(14,2)3/h5-6,11,14H,7-10H2,1-4H3,(H,21,24)
InChIKeyXJZXEXWYBUHZQB-UHFFFAOYSA-N
XLogP3.04
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.04
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-(2-methyl-4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241398
N-(4-bromo-2-methylphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242119
3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-N-(2,4,6-trimethylphenyl)propanamide
CID 19241944
N-(2-nitrophenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241824
N-(2-methylphenyl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241711
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)butanamide
CID 19241810
N-(4-nitrophenyl)-2-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19241390
3-[4-(1-hydroxyethyl)piperidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 111113845
3-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 110921497
N-(2-butoxyphenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19241961
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide
CID 19242040
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide (CID 19242052) is N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)CCN1C(=O)C2CCC(C)(C1=O)C2(C)C.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
The InChIKey is XJZXEXWYBUHZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O5/c1-12-11-13(23(27)28)5-6-15(12)21-16(24)8-10-22-17(25)14-7-9-20(4,18(22)26)19(14,2)3/h5-6,11,14H,7-10H2,1-4H3,(H,21,24).
What are the key properties of N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide?
N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide has a molecular weight of 387.44 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-3-(1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)propanamide is sourced from PubChem (CID 19242052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).