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

C24H28N4O7 — CID 10227886

IUPACN-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESO=C(NCCOCCO)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N4O7/c29-12-14-34-13-9-25-23(30)17-5-6-21(22(15-17)28(32)33)26-10-7-19(8-11-26)27-20-4-2-1-3-18(20)16-35-24(27)31/h1-6,15,19,29H,7-14,16H2,(H,25,30)
InChIKeyBHEMCCMFIDOVTR-UHFFFAOYSA-N
MW484.51 g/mol
LogP2.46
Rot. Bonds9

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

N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (PubChem CID 10227886) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
PubChem CID10227886
Molecular FormulaC24H28N4O7
Molecular Weight484.51 g/mol
Exact Mass484.20
IUPAC NameN-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
SMILESO=C(NCCOCCO)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H28N4O7/c29-12-14-34-13-9-25-23(30)17-5-6-21(22(15-17)28(32)33)26-10-7-19(8-11-26)27-20-4-2-1-3-18(20)16-35-24(27)31/h1-6,15,19,29H,7-14,16H2,(H,25,30)
InChIKeyBHEMCCMFIDOVTR-UHFFFAOYSA-N
XLogP2.46
TPSA134.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
methyl 3-hydroxy-2-[[3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]propanoate
CID 10163850
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
N-ethyl-N-methyl-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 10160322
1-[1-[2-nitro-4-(piperidine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10205087
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-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2-nitrophenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10209739
1-[1-[2-nitro-4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 10302462
tert-butyl N-[2-[[3-(methoxyamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzoyl]amino]ethyl]carbamate
CID 142069755
hydroxy-[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(3-phenylpropylcarbamoyl)phenyl]azanium
CID 142069775
N,N-bis(2-hydroxyethyl)-3-(oxidoamino)-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide
CID 142069720
[2-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]-5-(propan-2-ylcarbamoyl)phenyl]methanesulfinate
CID 174419009

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide (CID 10227886) is N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is O=C(NCCOCCO)c1ccc(N2CCC(N3C(=O)OCc4ccccc43)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
The InChIKey is BHEMCCMFIDOVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O7/c29-12-14-34-13-9-25-23(30)17-5-6-21(22(15-17)28(32)33)26-10-7-19(8-11-26)27-20-4-2-1-3-18(20)16-35-24(27)31/h1-6,15,19,29H,7-14,16H2,(H,25,30).
What are the key properties of N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide?
N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide has a molecular weight of 484.51 g/mol, XLogP of 2.46, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)ethyl]-3-nitro-4-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]benzamide is sourced from PubChem (CID 10227886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).