3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide

C14H21N3O4 — CID 82992838

IUPAC3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
SMILESCCCCOCCNc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-4-8-21-9-7-16-12-10-11(14(18)15-2)5-6-13(12)17(19)20/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,18)
InChIKeyZIKLAHVCCOLQDI-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.18
Rot. Bonds9

About 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide

3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide (PubChem CID 82992838) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide.

Molecular Properties

Compound Name3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
PubChem CID82992838
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide
SMILESCCCCOCCNc1cc(C(=O)NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-3-4-8-21-9-7-16-12-10-11(14(18)15-2)5-6-13(12)17(19)20/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,18)
InChIKeyZIKLAHVCCOLQDI-UHFFFAOYSA-N
XLogP2.18
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-(2-ethoxyethylamino)-N-ethyl-4-nitrobenzamide
CID 82988884
3-(6-hydroxyhexylamino)-N-methyl-4-nitrobenzamide
CID 107848870
4-[3-(2-hydroxyethoxy)propylamino]-N-methyl-3-nitrobenzamide
CID 103990481
N-methyl-4-nitro-3-(pent-4-ynylamino)benzamide
CID 106222503
3-(4-hydroxypentylamino)-N-methyl-4-nitrobenzamide
CID 106128772
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
N-methyl-3-[2-[methyl(propan-2-yl)amino]ethylamino]-4-nitrobenzamide
CID 82993036
methyl 3-(3-methoxypropylamino)-4-nitrobenzoate
CID 66786483
N-ethyl-3-[2-(methylamino)ethylamino]-4-nitrobenzamide
CID 82988821
4-(2-butoxyethylamino)-3-nitrobenzonitrile
CID 61175482
3-[(2-hydroxy-2-methylbutyl)amino]-N-methyl-4-nitrobenzamide
CID 82988605
N-methyl-4-nitro-3-(oxan-4-ylmethylamino)benzamide
CID 82993045

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide?
The IUPAC name of 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide (CID 82992838) is 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide.
What is the SMILES notation for 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide?
The canonical SMILES for 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide is CCCCOCCNc1cc(C(=O)NC)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide?
The InChIKey is ZIKLAHVCCOLQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-3-4-8-21-9-7-16-12-10-11(14(18)15-2)5-6-13(12)17(19)20/h5-6,10,16H,3-4,7-9H2,1-2H3,(H,15,18).
What are the key properties of 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide?
3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 2.18, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxyethylamino)-N-methyl-4-nitrobenzamide is sourced from PubChem (CID 82992838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).