3,4,5-trimethoxy-2-nitro-N-nonylbenzamide

C19H30N2O6 — CID 46549879

IUPAC3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
SMILESCCCCCCCCCNC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C19H30N2O6/c1-5-6-7-8-9-10-11-12-20-19(22)14-13-15(25-2)17(26-3)18(27-4)16(14)21(23)24/h13H,5-12H2,1-4H3,(H,20,22)
InChIKeyYPKAQPIIWNNUIN-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.10
Rot. Bonds13

About 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide

3,4,5-trimethoxy-2-nitro-N-nonylbenzamide (PubChem CID 46549879) has the molecular formula C19H30N2O6 and a molecular weight of 382.46 g/mol. Its IUPAC name is 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
PubChem CID46549879
Molecular FormulaC19H30N2O6
Molecular Weight382.46 g/mol
Exact Mass382.21
IUPAC Name3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
SMILESCCCCCCCCCNC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C19H30N2O6/c1-5-6-7-8-9-10-11-12-20-19(22)14-13-15(25-2)17(26-3)18(27-4)16(14)21(23)24/h13H,5-12H2,1-4H3,(H,20,22)
InChIKeyYPKAQPIIWNNUIN-UHFFFAOYSA-N
XLogP4.10
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.10
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

N-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N-hexyl-2,4,5-trimethoxybenzamide
CID 32646107
N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 37346399
2,3,4-trimethoxy-N-nonylbenzamide
CID 46549952
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444
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
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-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide?
The IUPAC name of 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide (CID 46549879) is 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide.
What is the SMILES notation for 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide?
The canonical SMILES for 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide is CCCCCCCCCNC(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide?
The InChIKey is YPKAQPIIWNNUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O6/c1-5-6-7-8-9-10-11-12-20-19(22)14-13-15(25-2)17(26-3)18(27-4)16(14)21(23)24/h13H,5-12H2,1-4H3,(H,20,22).
What are the key properties of 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide?
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide has a molecular weight of 382.46 g/mol, XLogP of 4.10, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-2-nitro-N-nonylbenzamide is sourced from PubChem (CID 46549879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).