N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide

C17H18N2O5 — CID 2893530

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H18N2O5/c1-11(12-7-8-15(23-2)16(10-12)24-3)18-17(20)13-5-4-6-14(9-13)19(21)22/h4-11H,1-3H3,(H,18,20)
InChIKeyGLUXMWIAKSYXRF-UHFFFAOYSA-N
MW330.34 g/mol
LogP3.10
Rot. Bonds6

About N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide (PubChem CID 2893530) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide
PubChem CID2893530
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide
SMILESCOc1ccc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C17H18N2O5/c1-11(12-7-8-15(23-2)16(10-12)24-3)18-17(20)13-5-4-6-14(9-13)19(21)22/h4-11H,1-3H3,(H,18,20)
InChIKeyGLUXMWIAKSYXRF-UHFFFAOYSA-N
XLogP3.10
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide (CID 2893530) is N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide is COc1ccc(C(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide?
The InChIKey is GLUXMWIAKSYXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-11(12-7-8-15(23-2)16(10-12)24-3)18-17(20)13-5-4-6-14(9-13)19(21)22/h4-11H,1-3H3,(H,18,20).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide has a molecular weight of 330.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-3-nitrobenzamide is sourced from PubChem (CID 2893530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).