N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide

C18H20N2O5 — CID 90536393

IUPACN-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide
SMILESCc1ccc(C(CNC(=O)c2ccccc2[N+](=O)[O-])OCCO)cc1
InChIInChI=1S/C18H20N2O5/c1-13-6-8-14(9-7-13)17(25-11-10-21)12-19-18(22)15-4-2-3-5-16(15)20(23)24/h2-9,17,21H,10-12H2,1H3,(H,19,22)
InChIKeyKRMCSVYPZHPCAN-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.38
Rot. Bonds8

About N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide

N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide (PubChem CID 90536393) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide
PubChem CID90536393
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide
SMILESCc1ccc(C(CNC(=O)c2ccccc2[N+](=O)[O-])OCCO)cc1
InChIInChI=1S/C18H20N2O5/c1-13-6-8-14(9-7-13)17(25-11-10-21)12-19-18(22)15-4-2-3-5-16(15)20(23)24/h2-9,17,21H,10-12H2,1H3,(H,19,22)
InChIKeyKRMCSVYPZHPCAN-UHFFFAOYSA-N
XLogP2.38
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.38
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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Related Compounds

2-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-5-nitrobenzamide
CID 90536446
4-chloro-N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 90536447
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 90536373
N'-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]oxamide
CID 90536659
1-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-(2-methoxyethyl)urea
CID 90536676
N-(2-methyl-4-oxobutyl)-2-nitrobenzamide
CID 175276651
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-3-methoxybenzamide
CID 90536372
2-nitro-N-[(2R)-2-phenylpropyl]benzamide
CID 679490
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-nitrobenzamide
CID 90581439
3-methyl-4-[(2-nitrobenzoyl)amino]butanoic acid
CID 81063337
N-[2-(2-chlorophenyl)-2-methoxyethyl]-2-nitrobenzamide
CID 90623723
N-[2-(4-fluorophenyl)-2-methoxyethyl]-2-hydroxy-3-nitrobenzamide
CID 102560043

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide?
The IUPAC name of N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide (CID 90536393) is N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide.
What is the SMILES notation for N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide?
The canonical SMILES for N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide is Cc1ccc(C(CNC(=O)c2ccccc2[N+](=O)[O-])OCCO)cc1.
What is the InChIKey of N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide?
The InChIKey is KRMCSVYPZHPCAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-13-6-8-14(9-7-13)17(25-11-10-21)12-19-18(22)15-4-2-3-5-16(15)20(23)24/h2-9,17,21H,10-12H2,1H3,(H,19,22).
What are the key properties of N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide?
N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide has a molecular weight of 344.37 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-hydroxyethoxy)-2-(4-methylphenyl)ethyl]-2-nitrobenzamide is sourced from PubChem (CID 90536393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).