N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide

C17H18N2O5 — CID 674222

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H18N2O5/c1-23-15-8-3-12(11-16(15)24-2)9-10-18-17(20)13-4-6-14(7-5-13)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeyKDOHTODTTGVPNS-UHFFFAOYSA-N
MW330.34 g/mol
LogP2.58
Rot. Bonds7

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide (PubChem CID 674222) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide
PubChem CID674222
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide
SMILESCOc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C17H18N2O5/c1-23-15-8-3-12(11-16(15)24-2)9-10-18-17(20)13-4-6-14(7-5-13)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20)
InChIKeyKDOHTODTTGVPNS-UHFFFAOYSA-N
XLogP2.58
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.58
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-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide (CID 674222) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide is COc1ccc(CCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide?
The InChIKey is KDOHTODTTGVPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-23-15-8-3-12(11-16(15)24-2)9-10-18-17(20)13-4-6-14(7-5-13)19(21)22/h3-8,11H,9-10H2,1-2H3,(H,18,20).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide has a molecular weight of 330.34 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 674222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).