N-butyl-3,4,5-trimethoxy-2-nitrobenzamide

C14H20N2O6 — CID 36711009

IUPACN-butyl-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCCCCNC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O6/c1-5-6-7-15-14(17)9-8-10(20-2)12(21-3)13(22-4)11(9)16(18)19/h8H,5-7H2,1-4H3,(H,15,17)
InChIKeyPNSAFYUQUCZZEO-UHFFFAOYSA-N
MW312.32 g/mol
LogP2.15
Rot. Bonds8

About N-butyl-3,4,5-trimethoxy-2-nitrobenzamide

N-butyl-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 36711009) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is N-butyl-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID36711009
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC NameN-butyl-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCCCCNC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O6/c1-5-6-7-15-14(17)9-8-10(20-2)12(21-3)13(22-4)11(9)16(18)19/h8H,5-7H2,1-4H3,(H,15,17)
InChIKeyPNSAFYUQUCZZEO-UHFFFAOYSA-N
XLogP2.15
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 37346399
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-trimethoxy-2-nitrobenzohydrazide
CID 24514989
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
3,4,5-trimethoxy-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-2-nitrobenzamide
CID 27882769
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
CID 55609543
N-[(3-fluorophenyl)methyl]-3,4,5-trimethoxy-2-nitrobenzamide
CID 46424831
N-butyl-4,5-dimethoxy-2-methylbenzamide
CID 110763563
N-(3,5-difluorophenyl)-3,4,5-trimethoxy-2-nitrobenzamide
CID 27055163
4,5-dimethoxy-N-[3-(methylamino)propyl]-2-nitrobenzamide
CID 43808791

Frequently Asked Questions

What is the IUPAC name of N-butyl-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-butyl-3,4,5-trimethoxy-2-nitrobenzamide (CID 36711009) is N-butyl-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-butyl-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-butyl-3,4,5-trimethoxy-2-nitrobenzamide is CCCCNC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is PNSAFYUQUCZZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-5-6-7-15-14(17)9-8-10(20-2)12(21-3)13(22-4)11(9)16(18)19/h8H,5-7H2,1-4H3,(H,15,17).
What are the key properties of N-butyl-3,4,5-trimethoxy-2-nitrobenzamide?
N-butyl-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 312.32 g/mol, XLogP of 2.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 36711009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).