3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide

C17H25N3O4 — CID 133366227

IUPAC3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC(C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-11(2)18-17(21)14-4-5-15(16(10-14)20(22)23)19-12(3)13-6-8-24-9-7-13/h4-5,10-13,19H,6-9H2,1-3H3,(H,18,21)
InChIKeyJLGHBKKVXFVPRW-UHFFFAOYSA-N
MW335.40 g/mol
LogP2.96
Rot. Bonds6

About 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide

3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide (PubChem CID 133366227) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
PubChem CID133366227
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(NC(C)C2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O4/c1-11(2)18-17(21)14-4-5-15(16(10-14)20(22)23)19-12(3)13-6-8-24-9-7-13/h4-5,10-13,19H,6-9H2,1-3H3,(H,18,21)
InChIKeyJLGHBKKVXFVPRW-UHFFFAOYSA-N
XLogP2.96
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(1-cyclobutylethylamino)-N-methyl-3-nitrobenzamide
CID 115766672
4-hydroxy-3-nitro-N-[(1R)-1-(oxan-4-yl)ethyl]benzamide
CID 99577391
4-(1-cyclopropylethylamino)-N-ethyl-3-nitrobenzamide
CID 82990994
3-chloro-4-nitro-N-[1-(oxan-4-yl)ethyl]benzamide
CID 103873347
3-nitro-4-[[(2S)-oxolan-2-yl]methylamino]-N-propan-2-ylbenzamide
CID 41013296
4-acetamido-3-nitro-N-propan-2-ylbenzamide
CID 596994
2-nitro-N-[(1S)-1-(oxan-4-yl)ethyl]aniline
CID 124679742
(2R)-3-methyl-2-[2-nitro-4-(propan-2-ylcarbamoyl)anilino]butanoic acid
CID 122050918
4-(1-methylsulfanylpropan-2-ylamino)-3-nitro-N-propan-2-ylbenzamide
CID 133311868
1-[3-nitro-4-[[(1R)-1-[(2R)-oxolan-2-yl]ethyl]amino]phenyl]ethanone
CID 38743490
4-amino-3-nitro-N-[1-(oxolan-3-yl)ethyl]benzamide
CID 115649252
3-chloro-N-(1-cyclopentylethyl)-4-nitrobenzamide
CID 82780449

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide?
The IUPAC name of 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide (CID 133366227) is 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide?
The canonical SMILES for 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(NC(C)C2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide?
The InChIKey is JLGHBKKVXFVPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-11(2)18-17(21)14-4-5-15(16(10-14)20(22)23)19-12(3)13-6-8-24-9-7-13/h4-5,10-13,19H,6-9H2,1-3H3,(H,18,21).
What are the key properties of 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide?
3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[1-(oxan-4-yl)ethylamino]-N-propan-2-ylbenzamide is sourced from PubChem (CID 133366227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).