N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide

C16H22N4O4 — CID 75119511

IUPACN-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide
SMILESCCCC1CC(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)CN1
InChIInChI=1S/C16H22N4O4/c1-3-4-12-8-16(22)19(10-17-12)9-15(21)18-14-6-5-13(20(23)24)7-11(14)2/h5-7,12,17H,3-4,8-10H2,1-2H3,(H,18,21)
InChIKeyYMHBQZUCVGPCSA-UHFFFAOYSA-N
MW334.38 g/mol
LogP1.79
Rot. Bonds6

About N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide

N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide (PubChem CID 75119511) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide
PubChem CID75119511
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC NameN-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide
SMILESCCCC1CC(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)CN1
InChIInChI=1S/C16H22N4O4/c1-3-4-12-8-16(22)19(10-17-12)9-15(21)18-14-6-5-13(20(23)24)7-11(14)2/h5-7,12,17H,3-4,8-10H2,1-2H3,(H,18,21)
InChIKeyYMHBQZUCVGPCSA-UHFFFAOYSA-N
XLogP1.79
TPSA104.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.79
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide?
The IUPAC name of N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide (CID 75119511) is N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide.
What is the SMILES notation for N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide?
The canonical SMILES for N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide is CCCC1CC(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2C)CN1.
What is the InChIKey of N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide?
The InChIKey is YMHBQZUCVGPCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-3-4-12-8-16(22)19(10-17-12)9-15(21)18-14-6-5-13(20(23)24)7-11(14)2/h5-7,12,17H,3-4,8-10H2,1-2H3,(H,18,21).
What are the key properties of N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide?
N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide has a molecular weight of 334.38 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-nitrophenyl)-2-(6-oxo-4-propyl-1,3-diazinan-1-yl)acetamide is sourced from PubChem (CID 75119511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).