N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

C23H26N4O5 — CID 10160322

IUPACN-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESCCN(C)C(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O5/c1-3-24(2)22(28)16-8-9-20(21(14-16)27(30)31)25-12-10-18(11-13-25)26-19-7-5-4-6-17(19)15-32-23(26)29/h4-9,14,18H,3,10-13,15H2,1-2H3
InChIKeyFYHZHFSXTQCLQP-UHFFFAOYSA-N
MW438.48 g/mol
LogP3.81
Rot. Bonds5

About N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide

N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (PubChem CID 10160322) has the molecular formula C23H26N4O5 and a molecular weight of 438.48 g/mol. Its IUPAC name is N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
PubChem CID10160322
Molecular FormulaC23H26N4O5
Molecular Weight438.48 g/mol
Exact Mass438.19
IUPAC NameN-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESCCN(C)C(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H26N4O5/c1-3-24(2)22(28)16-8-9-20(21(14-16)27(30)31)25-12-10-18(11-13-25)26-19-7-5-4-6-17(19)15-32-23(26)29/h4-9,14,18H,3,10-13,15H2,1-2H3
InChIKeyFYHZHFSXTQCLQP-UHFFFAOYSA-N
XLogP3.81
TPSA96.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 53.81
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'}

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Related Compounds

1-[1-[4-(2,5-dimethyl-2,5-dihydropyrrole-1-carbonyl)-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 22644668
1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10205087
N-[2-(4-methylpentan-2-ylamino)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10208373
N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10227886
N-[(2S)-1-hydroxy-3,3-dimethylbutan-2-yl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10278426
methyl 3-hydroxy-2-[[3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]propanoate
CID 10163850
1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10302462
1-[1-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10209739
N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 142069720
2-[methyl-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]amino]acetic acid
CID 119346119
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-4-morpholin-4-yl-3-nitrobenzamide
CID 42905030
4-(4-acetylpiperazin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methyl-3-nitrobenzamide
CID 55377046

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The IUPAC name of N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (CID 10160322) is N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.
What is the SMILES notation for N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The canonical SMILES for N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is CCN(C)C(=O)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The InChIKey is FYHZHFSXTQCLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5/c1-3-24(2)22(28)16-8-9-20(21(14-16)27(30)31)25-12-10-18(11-13-25)26-19-7-5-4-6-17(19)15-32-23(26)29/h4-9,14,18H,3,10-13,15H2,1-2H3.
What are the key properties of N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide has a molecular weight of 438.48 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is sourced from PubChem (CID 10160322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).