3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide

C14H21N3O4 — CID 79379535

IUPAC3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
SMILESCCNc1cc(C(=O)N(C)CC(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-5-15-11-8-10(6-7-12(11)17(20)21)13(18)16(4)9-14(2,3)19/h6-8,15,19H,5,9H2,1-4H3
InChIKeyGMCQNNZHRGBWJN-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.87
Rot. Bonds6

About 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide

3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide (PubChem CID 79379535) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
PubChem CID79379535
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
SMILESCCNc1cc(C(=O)N(C)CC(C)(C)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-5-15-11-8-10(6-7-12(11)17(20)21)13(18)16(4)9-14(2,3)19/h6-8,15,19H,5,9H2,1-4H3
InChIKeyGMCQNNZHRGBWJN-UHFFFAOYSA-N
XLogP1.87
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.87
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

3-chloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide
CID 82780349
3-(ethylamino)-N-(2-methoxyethyl)-N-methyl-4-nitrobenzamide
CID 62680516
N-(2-ethoxyethyl)-3-(ethylamino)-N-methyl-4-nitrobenzamide
CID 81062921
N-ethyl-3-hydrazinyl-N-(2-hydroxy-2-methylpropyl)-4-nitrobenzamide
CID 79378491
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111543108
3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-4-nitrobenzoic acid
CID 106148823
3,4-dichloro-N-(2-hydroxy-2-methylpropyl)-N-methyl-5-nitrobenzamide
CID 79389561
5-amino-N-(2-hydroxy-2-methylpropyl)-N-methyl-2-nitrobenzamide
CID 79385427
N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide
CID 75504895
3-acetamido-N-(2-hydroxy-2-methylpropyl)-N,4-dimethylbenzamide
CID 111663043
3-(ethylamino)-N-(2-methylsulfonylethyl)-4-nitrobenzamide
CID 62681723
3-(2-methoxyethylamino)-N,N-dimethyl-4-nitrobenzamide
CID 82989241

Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide (CID 79379535) is 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide is CCNc1cc(C(=O)N(C)CC(C)(C)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide?
The InChIKey is GMCQNNZHRGBWJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-5-15-11-8-10(6-7-12(11)17(20)21)13(18)16(4)9-14(2,3)19/h6-8,15,19H,5,9H2,1-4H3.
What are the key properties of 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide?
3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 79379535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).