N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide

C22H20N2O5 — CID 139213694

IUPACN-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccccc2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C22H20N2O5/c1-28-20-12-18(22(25)23-14-16-8-4-2-5-9-16)19(24(26)27)13-21(20)29-15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyFBHGPIUCHYSMMP-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.11
Rot. Bonds8

About N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide

N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide (PubChem CID 139213694) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
PubChem CID139213694
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC NameN-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)NCc2ccccc2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C22H20N2O5/c1-28-20-12-18(22(25)23-14-16-8-4-2-5-9-16)19(24(26)27)13-21(20)29-15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,23,25)
InChIKeyFBHGPIUCHYSMMP-UHFFFAOYSA-N
XLogP4.11
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.11
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'}

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Related Compounds

methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
5-methoxy-2-nitro-4-phenylmethoxybenzoyl chloride
CID 12506411
N-(2-chlorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide
CID 139213685
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
4-ethoxy-5-methoxy-2-nitro-N-[2-(4-phenylmethoxyphenyl)ethyl]benzamide
CID 55749777
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 26953131
N-[2-(benzylsulfamoyl)ethyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55795890
N-(2-hydroxy-3-phenylpropyl)-4,5-dimethoxy-2-nitrobenzamide
CID 90534423
4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42044515
5-methoxy-4-(2-methoxyethoxy)-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 24613247
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide?
The IUPAC name of N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide (CID 139213694) is N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide.
What is the SMILES notation for N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide?
The canonical SMILES for N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide is COc1cc(C(=O)NCc2ccccc2)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide?
The InChIKey is FBHGPIUCHYSMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-28-20-12-18(22(25)23-14-16-8-4-2-5-9-16)19(24(26)27)13-21(20)29-15-17-10-6-3-7-11-17/h2-13H,14-15H2,1H3,(H,23,25).
What are the key properties of N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide?
N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide has a molecular weight of 392.41 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-methoxy-2-nitro-4-phenylmethoxybenzamide is sourced from PubChem (CID 139213694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).