N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide

C16H16N2O4 — CID 726887

IUPACN-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O4/c1-22-15-8-2-12(3-9-15)10-11-17-16(19)13-4-6-14(7-5-13)18(20)21/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyNLSLKWSAYYBQSO-UHFFFAOYSA-N
MW300.31 g/mol
LogP2.58
Rot. Bonds6

About N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide

N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide (PubChem CID 726887) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide
PubChem CID726887
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H16N2O4/c1-22-15-8-2-12(3-9-15)10-11-17-16(19)13-4-6-14(7-5-13)18(20)21/h2-9H,10-11H2,1H3,(H,17,19)
InChIKeyNLSLKWSAYYBQSO-UHFFFAOYSA-N
XLogP2.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide (CID 726887) is N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide is COc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide?
The InChIKey is NLSLKWSAYYBQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-22-15-8-2-12(3-9-15)10-11-17-16(19)13-4-6-14(7-5-13)18(20)21/h2-9H,10-11H2,1H3,(H,17,19).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide?
N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide has a molecular weight of 300.31 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 726887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).