N-hexadecyl-2-methyl-6-nitrobenzamide

C24H40N2O3 — CID 173399090

IUPACN-hexadecyl-2-methyl-6-nitrobenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-24(27)23-21(2)18-17-19-22(23)26(28)29/h17-19H,3-16,20H2,1-2H3,(H,25,27)
InChIKeyJGMXCRKMEJDHHG-UHFFFAOYSA-N
MW404.60 g/mol
LogP7.11
Rot. Bonds17

About N-hexadecyl-2-methyl-6-nitrobenzamide

N-hexadecyl-2-methyl-6-nitrobenzamide (PubChem CID 173399090) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is N-hexadecyl-2-methyl-6-nitrobenzamide.

Molecular Properties

Compound NameN-hexadecyl-2-methyl-6-nitrobenzamide
PubChem CID173399090
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC NameN-hexadecyl-2-methyl-6-nitrobenzamide
SMILESCCCCCCCCCCCCCCCCNC(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-24(27)23-21(2)18-17-19-22(23)26(28)29/h17-19H,3-16,20H2,1-2H3,(H,25,27)
InChIKeyJGMXCRKMEJDHHG-UHFFFAOYSA-N
XLogP7.11
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-bromobutyl)-2-methyl-6-nitrobenzamide
CID 106845770
2-methyl-3-nitro-N-nonylbenzamide
CID 4171333
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
2-amino-3-nitro-N-octylbenzamide
CID 115936915
N-[3-(3-fluorophenyl)propyl]-2-methyl-6-nitrobenzamide
CID 99842112
ethyl 2-[(2-methyl-6-nitrobenzoyl)amino]acetate
CID 54920998
N-(2-hydroxybutyl)-2-methyl-6-nitrobenzamide
CID 113492598
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
2-(ethylamino)-3-nitro-N-pentylbenzamide
CID 115936323
2-methyl-N-(3-methylbut-2-enyl)-6-nitrobenzamide
CID 119049900
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328

Frequently Asked Questions

What is the IUPAC name of N-hexadecyl-2-methyl-6-nitrobenzamide?
The IUPAC name of N-hexadecyl-2-methyl-6-nitrobenzamide (CID 173399090) is N-hexadecyl-2-methyl-6-nitrobenzamide.
What is the SMILES notation for N-hexadecyl-2-methyl-6-nitrobenzamide?
The canonical SMILES for N-hexadecyl-2-methyl-6-nitrobenzamide is CCCCCCCCCCCCCCCCNC(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-hexadecyl-2-methyl-6-nitrobenzamide?
The InChIKey is JGMXCRKMEJDHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-24(27)23-21(2)18-17-19-22(23)26(28)29/h17-19H,3-16,20H2,1-2H3,(H,25,27).
What are the key properties of N-hexadecyl-2-methyl-6-nitrobenzamide?
N-hexadecyl-2-methyl-6-nitrobenzamide has a molecular weight of 404.60 g/mol, XLogP of 7.11, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexadecyl-2-methyl-6-nitrobenzamide is sourced from PubChem (CID 173399090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).