N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide

C17H19N2O6P — CID 85367009

IUPACN-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
SMILESCOP(=O)(OC)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C17H19N2O6P/c1-24-26(23,25-2)16(18-17(20)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)19(21)22/h3-11,16H,12H2,1-2H3,(H,18,20)
InChIKeyPFNOWLFGFIRVOM-UHFFFAOYSA-N
MW378.32 g/mol
LogP3.38
Rot. Bonds8

About N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide

N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide (PubChem CID 85367009) has the molecular formula C17H19N2O6P and a molecular weight of 378.32 g/mol. Its IUPAC name is N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide.

Molecular Properties

Compound NameN-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
PubChem CID85367009
Molecular FormulaC17H19N2O6P
Molecular Weight378.32 g/mol
Exact Mass378.10
IUPAC NameN-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide
SMILESCOP(=O)(OC)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1
InChIInChI=1S/C17H19N2O6P/c1-24-26(23,25-2)16(18-17(20)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)19(21)22/h3-11,16H,12H2,1-2H3,(H,18,20)
InChIKeyPFNOWLFGFIRVOM-UHFFFAOYSA-N
XLogP3.38
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 53.38
H-Bond Donors ≤ 51
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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-chlorophenyl)-1-dimethoxyphosphorylethyl]benzamide
CID 100927094
N-[1-dimethoxyphosphoryl-2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 100927098
N-[(1S)-1-[methoxy(phenyl)phosphoryl]-2-phenylethyl]benzamide
CID 10915868
ethyl 2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 12607993
(4-nitrophenyl) (2S)-2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 100958295
[(1R)-1-[[(2S)-2-benzamido-3-(4-nitrophenyl)propanoyl]amino]-2-phenylethyl] acetate
CID 44572494
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
N-[ethoxy-(4-nitrophenyl)methyl]benzamide
CID 102584694
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
methyl 2-[benzamido-(4-nitrophenyl)methyl]prop-2-enoate
CID 101412888
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926

Frequently Asked Questions

What is the IUPAC name of N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide?
The IUPAC name of N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide (CID 85367009) is N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide.
What is the SMILES notation for N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide?
The canonical SMILES for N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide is COP(=O)(OC)C(Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide?
The InChIKey is PFNOWLFGFIRVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O6P/c1-24-26(23,25-2)16(18-17(20)14-6-4-3-5-7-14)12-13-8-10-15(11-9-13)19(21)22/h3-11,16H,12H2,1-2H3,(H,18,20).
What are the key properties of N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide?
N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide has a molecular weight of 378.32 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-dimethoxyphosphoryl-2-(4-nitrophenyl)ethyl]benzamide is sourced from PubChem (CID 85367009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).