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

C16H24N2O6 — CID 37346399

IUPACN-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O6/c1-6-8-9-17(7-2)16(19)11-10-12(22-3)14(23-4)15(24-5)13(11)18(20)21/h10H,6-9H2,1-5H3
InChIKeyOBGKSWKPIOJGRC-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.88
Rot. Bonds9

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

N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide (PubChem CID 37346399) has the molecular formula C16H24N2O6 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
PubChem CID37346399
Molecular FormulaC16H24N2O6
Molecular Weight340.38 g/mol
Exact Mass340.16
IUPAC NameN-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
SMILESCCCCN(CC)C(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-]
InChIInChI=1S/C16H24N2O6/c1-6-8-9-17(7-2)16(19)11-10-12(22-3)14(23-4)15(24-5)13(11)18(20)21/h10H,6-9H2,1-5H3
InChIKeyOBGKSWKPIOJGRC-UHFFFAOYSA-N
XLogP2.88
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-butyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 36711009
3,4,5-trimethoxy-2-nitro-N-nonylbenzamide
CID 46549879
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide
CID 55415375
N,N-diethyl-2-iodo-3,4,5-trimethoxybenzamide
CID 138964223
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
3,4,5-trimethoxy-N-methyl-2-nitrobenzamide
CID 46786337
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-trimethoxy-2-nitrobenzohydrazide
CID 24514989
3,4,5-trimethoxy-N-[1-(2-methoxyphenyl)ethyl]-N-methyl-2-nitrobenzamide
CID 55588364
3,4,5-trimethoxy-N-[2-(N-methylanilino)ethyl]-2-nitrobenzamide
CID 24552848
N-(2-bromoethyl)-N-butyl-2-methoxy-4-nitrobenzamide
CID 104784742
N-butyl-2-chloro-N-ethyl-4-nitrobenzamide
CID 2290302
methyl 2-methyl-2-[(3,4,5-trimethoxy-2-nitrobenzoyl)amino]propanoate
CID 55609543

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide?
The IUPAC name of N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide (CID 37346399) is N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide.
What is the SMILES notation for N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide?
The canonical SMILES for N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide is CCCCN(CC)C(=O)c1cc(OC)c(OC)c(OC)c1[N+](=O)[O-].
What is the InChIKey of N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide?
The InChIKey is OBGKSWKPIOJGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O6/c1-6-8-9-17(7-2)16(19)11-10-12(22-3)14(23-4)15(24-5)13(11)18(20)21/h10H,6-9H2,1-5H3.
What are the key properties of N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide?
N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide has a molecular weight of 340.38 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-3,4,5-trimethoxy-2-nitrobenzamide is sourced from PubChem (CID 37346399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).