3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide

C17H25N3O4 — CID 51185866

IUPAC3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
SMILESCCCCCCC(C)NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-3-4-5-6-8-13(2)19-16(21)12-18-17(22)14-9-7-10-15(11-14)20(23)24/h7,9-11,13H,3-6,8,12H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyZSUIXVNDUVARDE-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.80
Rot. Bonds10

About 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide

3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide (PubChem CID 51185866) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
PubChem CID51185866
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
SMILESCCCCCCC(C)NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-3-4-5-6-8-13(2)19-16(21)12-18-17(22)14-9-7-10-15(11-14)20(23)24/h7,9-11,13H,3-6,8,12H2,1-2H3,(H,18,22)(H,19,21)
InChIKeyZSUIXVNDUVARDE-UHFFFAOYSA-N
XLogP2.80
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(heptan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 51185717
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
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3-nitro-N-[2-oxo-2-(4-pentylanilino)ethyl]benzamide
CID 26776908
N-(3-methyl-2-oxobutyl)-3-nitrobenzamide
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CID 54791907
N-[2-(ethoxyamino)-2-oxoethyl]-3-nitrobenzamide
CID 134056434
N-(4-methylpentyl)-3-nitrobenzamide
CID 3280020
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
3-nitro-N-[7-[(3-nitrobenzoyl)amino]heptyl]benzamide
CID 3626830
N-(1-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide (CID 51185866) is 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide is CCCCCCC(C)NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide?
The InChIKey is ZSUIXVNDUVARDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-3-4-5-6-8-13(2)19-16(21)12-18-17(22)14-9-7-10-15(11-14)20(23)24/h7,9-11,13H,3-6,8,12H2,1-2H3,(H,18,22)(H,19,21).
What are the key properties of 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide?
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide has a molecular weight of 335.40 g/mol, XLogP of 2.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide is sourced from PubChem (CID 51185866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).