2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide

C22H35N3O4 — CID 2931731

IUPAC2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide
SMILESCCCCC(CC)C(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)C(CC)CCCC)c1
InChIInChI=1S/C22H35N3O4/c1-5-9-11-16(7-3)21(26)23-18-13-14-20(25(28)29)19(15-18)24-22(27)17(8-4)12-10-6-2/h13-17H,5-12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyDYQULWMWKYIRRA-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.90
Rot. Bonds13

About 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide

2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide (PubChem CID 2931731) has the molecular formula C22H35N3O4 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide.

Molecular Properties

Compound Name2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide
PubChem CID2931731
Molecular FormulaC22H35N3O4
Molecular Weight405.54 g/mol
Exact Mass405.26
IUPAC Name2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide
SMILESCCCCC(CC)C(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)C(CC)CCCC)c1
InChIInChI=1S/C22H35N3O4/c1-5-9-11-16(7-3)21(26)23-18-13-14-20(25(28)29)19(15-18)24-22(27)17(8-4)12-10-6-2/h13-17H,5-12H2,1-4H3,(H,23,26)(H,24,27)
InChIKeyDYQULWMWKYIRRA-UHFFFAOYSA-N
XLogP5.90
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[4-nitro-3-(octanoylamino)phenyl]octanamide
CID 3518241
N-(3-amino-4-methylphenyl)-2-ethylhexanamide
CID 43125441
N-(3-bromo-4-methylphenyl)-2-ethylhexanamide
CID 55223159
(2S)-2-methyl-N-[4-[[(2R)-2-methylbutanoyl]amino]-3-nitrophenyl]butanamide
CID 7233020
2-amino-N-(4-ethyl-3-nitrophenyl)hexanamide
CID 60854572
2-ethyl-N-(3-ethylphenyl)hexanamide
CID 2930843
N-(1,3-dioxoisoindol-5-yl)-2-ethylhexanamide
CID 19736343
2-(aminomethyl)-N-(3-bromo-4-nitrophenyl)pentanamide
CID 82864613
2-(aminomethyl)-N-(4-fluoro-3-nitrophenyl)butanamide
CID 65225395
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
2-ethyl-N-(3-formylphenyl)hexanamide
CID 54554247
2-ethyl-N-(4-fluorophenyl)heptanamide
CID 130290912

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide?
The IUPAC name of 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide (CID 2931731) is 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide.
What is the SMILES notation for 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide?
The canonical SMILES for 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide is CCCCC(CC)C(=O)Nc1ccc([N+](=O)[O-])c(NC(=O)C(CC)CCCC)c1.
What is the InChIKey of 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide?
The InChIKey is DYQULWMWKYIRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4/c1-5-9-11-16(7-3)21(26)23-18-13-14-20(25(28)29)19(15-18)24-22(27)17(8-4)12-10-6-2/h13-17H,5-12H2,1-4H3,(H,23,26)(H,24,27).
What are the key properties of 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide?
2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide has a molecular weight of 405.54 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[3-(2-ethylhexanoylamino)-4-nitrophenyl]hexanamide is sourced from PubChem (CID 2931731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).