3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide

C20H23BrN2O5 — CID 46566250

IUPAC3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H23BrN2O5/c1-5-9-28-19-17(21)11-15(12-18(19)27-4)20(24)22(3)13(2)14-7-6-8-16(10-14)23(25)26/h6-8,10-13H,5,9H2,1-4H3
InChIKeyUQJCTJTYTAQBJU-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.99
Rot. Bonds8

About 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide

3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide (PubChem CID 46566250) has the molecular formula C20H23BrN2O5 and a molecular weight of 451.32 g/mol. Its IUPAC name is 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide.

Molecular Properties

Compound Name3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide
PubChem CID46566250
Molecular FormulaC20H23BrN2O5
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Name3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide
SMILESCCCOc1c(Br)cc(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C20H23BrN2O5/c1-5-9-28-19-17(21)11-15(12-18(19)27-4)20(24)22(3)13(2)14-7-6-8-16(10-14)23(25)26/h6-8,10-13H,5,9H2,1-4H3
InChIKeyUQJCTJTYTAQBJU-UHFFFAOYSA-N
XLogP4.99
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.99
H-Bond Donors ≤ 50
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

3-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-phenylmethoxybenzamide
CID 55408434
3-bromo-5-methoxy-N-methyl-N-(2-phenoxyethyl)-4-propoxybenzamide
CID 55344036
4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-3-(propan-2-ylsulfamoyl)benzamide
CID 55408209
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-(tert-butylsulfamoyl)-4-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 46566213
3-bromo-5-methoxy-4-propoxybenzoic acid
CID 2414285
5-bromo-N-methyl-N-[1-(3-nitrophenyl)ethyl]pentanamide
CID 107910414
3-bromo-N-(3,5-dimethylphenyl)-5-methoxy-N-methyl-4-propoxybenzamide
CID 55918241
N-methyl-N-[1-(3-nitrophenyl)ethyl]-2-(4-propanoylphenoxy)acetamide
CID 46566201
3-(dimethylsulfamoyl)-N,4,5-trimethyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55408224
2-methoxy-N,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 103029241
2-chloro-N-methyl-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 18086811

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide?
The IUPAC name of 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide (CID 46566250) is 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide.
What is the SMILES notation for 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide?
The canonical SMILES for 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide is CCCOc1c(Br)cc(C(=O)N(C)C(C)c2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide?
The InChIKey is UQJCTJTYTAQBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O5/c1-5-9-28-19-17(21)11-15(12-18(19)27-4)20(24)22(3)13(2)14-7-6-8-16(10-14)23(25)26/h6-8,10-13H,5,9H2,1-4H3.
What are the key properties of 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide?
3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide has a molecular weight of 451.32 g/mol, XLogP of 4.99, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]-4-propoxybenzamide is sourced from PubChem (CID 46566250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).