N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane

C24H42N2O3 — CID 157108849

IUPACN,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane
SMILESC.CCCCC(CC)CN(CC(CC)CCCC)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H38N2O3.CH4/c1-5-9-13-19(7-3)17-24(18-20(8-4)14-10-6-2)23(26)21-15-11-12-16-22(21)25(27)28;/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3;1H4
InChIKeyAGPOMUXXWLIUSS-UHFFFAOYSA-N
MW406.61 g/mol
LogP7.11
Rot. Bonds14

About N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane

N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane (PubChem CID 157108849) has the molecular formula C24H42N2O3 and a molecular weight of 406.61 g/mol. Its IUPAC name is N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane.

Molecular Properties

Compound NameN,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane
PubChem CID157108849
Molecular FormulaC24H42N2O3
Molecular Weight406.61 g/mol
Exact Mass406.32
IUPAC NameN,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane
SMILESC.CCCCC(CC)CN(CC(CC)CCCC)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H38N2O3.CH4/c1-5-9-13-19(7-3)17-24(18-20(8-4)14-10-6-2)23(26)21-15-11-12-16-22(21)25(27)28;/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3;1H4
InChIKeyAGPOMUXXWLIUSS-UHFFFAOYSA-N
XLogP7.11
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 61012063
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N-methyl-2-nitro-N-[(2-nitrophenyl)methyl]benzamide
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3,5-dichloro-N,N-bis(2-ethylhexyl)-2-hydroxybenzamide
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2-nitro-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-N-propylbenzamide
CID 51143517
N-chloro-N-(2-ethylhexyl)benzamide
CID 150667226
4-[bis(2-ethylhexyl)amino]-N,N-bis(2-ethylhexyl)-3-nitrobenzenesulfonamide
CID 45049271
N-(3-bromopropyl)-2-nitro-N-propan-2-ylbenzamide
CID 80662381
3-amino-N-ethyl-N-(2-ethylbutyl)-2-nitrobenzamide
CID 115548734
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CID 55587717

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane?
The IUPAC name of N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane (CID 157108849) is N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane.
What is the SMILES notation for N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane?
The canonical SMILES for N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane is C.CCCCC(CC)CN(CC(CC)CCCC)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane?
The InChIKey is AGPOMUXXWLIUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O3.CH4/c1-5-9-13-19(7-3)17-24(18-20(8-4)14-10-6-2)23(26)21-15-11-12-16-22(21)25(27)28;/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3;1H4.
What are the key properties of N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane?
N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane has a molecular weight of 406.61 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-ethylhexyl)-2-nitrobenzamide;methane is sourced from PubChem (CID 157108849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).