N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide

C20H23N3O7 — CID 55585807

IUPACN-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)c2cccc(NC(C)=O)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H23N3O7/c1-11(13-7-6-8-14(9-13)22-12(2)24)21-20(25)15-10-16(28-3)18(29-4)19(30-5)17(15)23(26)27/h6-11H,1-5H3,(H,21,25)(H,22,24)
InChIKeyQDUSYKCIDUMCRW-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.07
Rot. Bonds8

About N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide

N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 55585807) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID55585807
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC NameN-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)c2cccc(NC(C)=O)c2)c([N+](=O)[O-])c(OC)c1OC
InChIInChI=1S/C20H23N3O7/c1-11(13-7-6-8-14(9-13)22-12(2)24)21-20(25)15-10-16(28-3)18(29-4)19(30-5)17(15)23(26)27/h6-11H,1-5H3,(H,21,25)(H,22,24)
InChIKeyQDUSYKCIDUMCRW-UHFFFAOYSA-N
XLogP3.07
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

N-[1-(3-acetamidophenyl)ethyl]-2,3,4-trimethoxybenzamide
CID 46598814
N-(3-acetylphenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 18089461
N-(2-anilino-2-oxo-1-phenylethyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 55779332
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 18143591
N-[1-(2-fluorophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46654013
2,3,4-trimethoxy-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55878127
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-[1-(3-acetamidophenyl)ethyl]-2-acetylbenzamide
CID 71867003
N-[(1R)-1-(3-acetamidophenyl)ethyl]-2-hydroxybenzamide
CID 38518872
N-[3-(3-cyanopropoxy)phenyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 55878329
N-[(1S)-1-(3-acetamidophenyl)ethyl]-5-nitrofuran-2-carboxamide
CID 37468714
N-[1-(3-acetamidophenyl)ethyl]-2,5-dichlorothiophene-3-carboxamide
CID 55585286

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide (CID 55585807) is N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide is COc1cc(C(=O)NC(C)c2cccc(NC(C)=O)c2)c([N+](=O)[O-])c(OC)c1OC.
What is the InChIKey of N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is QDUSYKCIDUMCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-11(13-7-6-8-14(9-13)22-12(2)24)21-20(25)15-10-16(28-3)18(29-4)19(30-5)17(15)23(26)27/h6-11H,1-5H3,(H,21,25)(H,22,24).
What are the key properties of N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide?
N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 417.42 g/mol, XLogP of 3.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-acetamidophenyl)ethyl]-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 55585807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).