4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide

C15H22N2O4 — CID 75450583

IUPAC4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide
SMILESCCCC(C)(CO)NC(=O)c1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-4-8-15(3,10-18)16-14(19)12-7-6-11(5-2)13(9-12)17(20)21/h6-7,9,18H,4-5,8,10H2,1-3H3,(H,16,19)
InChIKeyHIDQWIUJNYBMDG-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.44
Rot. Bonds7

About 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide

4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide (PubChem CID 75450583) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide
PubChem CID75450583
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide
SMILESCCCC(C)(CO)NC(=O)c1ccc(CC)c([N+](=O)[O-])c1
InChIInChI=1S/C15H22N2O4/c1-4-8-15(3,10-18)16-14(19)12-7-6-11(5-2)13(9-12)17(20)21/h6-7,9,18H,4-5,8,10H2,1-3H3,(H,16,19)
InChIKeyHIDQWIUJNYBMDG-UHFFFAOYSA-N
XLogP2.44
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.44
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

4-[(4-ethyl-3-nitrobenzoyl)amino]-4-methylpentanoic acid
CID 119203738
4-(methylamino)-N-(2-methylpentan-2-yl)-3-nitrobenzamide
CID 49416436
4-ethyl-3-nitrobenzamide
CID 57169483
4-ethyl-N-[4-(2-hydroxyethyl)phenyl]-3-nitrobenzamide
CID 111612092
N-(1-chloro-3-methylpentan-3-yl)-3-methyl-4-nitrobenzamide
CID 106168375
2-chloro-1-(4-ethyl-3-nitrophenyl)propan-1-one
CID 82044523
4-ethyl-3-nitro-N-(3-phosphanylpropyl)benzamide;hydrobromide
CID 173469078
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
CID 110001808
N-methyl-4-(2-methylpentan-2-ylamino)-3-nitrobenzamide
CID 115624698
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997
3-nitro-4-pentylbenzoic acid
CID 70306199
4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide
CID 119440638

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide?
The IUPAC name of 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide (CID 75450583) is 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide?
The canonical SMILES for 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide is CCCC(C)(CO)NC(=O)c1ccc(CC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide?
The InChIKey is HIDQWIUJNYBMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-4-8-15(3,10-18)16-14(19)12-7-6-11(5-2)13(9-12)17(20)21/h6-7,9,18H,4-5,8,10H2,1-3H3,(H,16,19).
What are the key properties of 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide?
4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide has a molecular weight of 294.35 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(1-hydroxy-2-methylpentan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 75450583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).