N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide

C14H20N2O5 — CID 36711005

IUPACN-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCCCNC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-6-7-15-14(17)10-8-13(21-5-2)12(20-3)9-11(10)16(18)19/h8-9H,4-7H2,1-3H3,(H,15,17)
InChIKeyGRLJQBLKSHKOPE-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.53
Rot. Bonds8

About N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide

N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide (PubChem CID 36711005) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
PubChem CID36711005
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC NameN-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
SMILESCCCCNC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O5/c1-4-6-7-15-14(17)10-8-13(21-5-2)12(20-3)9-11(10)16(18)19/h8-9H,4-7H2,1-3H3,(H,15,17)
InChIKeyGRLJQBLKSHKOPE-UHFFFAOYSA-N
XLogP2.53
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
4-ethoxy-N-[2-(ethylamino)ethyl]-5-methoxy-2-nitrobenzamide
CID 119506030
5-methoxy-4-(2-methoxyethoxy)-N-(3-methoxypropyl)-2-nitrobenzamide
CID 24563160
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791
N-[3-[4-(dimethylamino)phenyl]propyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 37269964
4-ethoxy-5-methoxy-N-[2-(4-methoxyphenyl)ethyl]-2-nitrobenzamide
CID 26644252
5-ethoxy-4-methoxy-2-nitro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 46597743
3-[(5-ethoxy-4-methoxy-2-nitrobenzoyl)amino]-2,2-dimethylpropanoic acid
CID 119249633
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55633974
N-cyclooctyl-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 35532421
N-cyclooctyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36681735

Frequently Asked Questions

What is the IUPAC name of N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide?
The IUPAC name of N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide (CID 36711005) is N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide.
What is the SMILES notation for N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide?
The canonical SMILES for N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide is CCCCNC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide?
The InChIKey is GRLJQBLKSHKOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-4-6-7-15-14(17)10-8-13(21-5-2)12(20-3)9-11(10)16(18)19/h8-9H,4-7H2,1-3H3,(H,15,17).
What are the key properties of N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide?
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide has a molecular weight of 296.32 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide is sourced from PubChem (CID 36711005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).