4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide

C16H18N4O4 — CID 24512537

IUPAC4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCOCCNc1ccc(C(=O)NCc2cccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-24-8-7-18-14-5-4-13(9-15(14)20(22)23)16(21)19-11-12-3-2-6-17-10-12/h2-6,9-10,18H,7-8,11H2,1H3,(H,19,21)
InChIKeyCUEOHKQUSUPIPR-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.98
Rot. Bonds8

About 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide

4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 24512537) has the molecular formula C16H18N4O4 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
PubChem CID24512537
Molecular FormulaC16H18N4O4
Molecular Weight330.34 g/mol
Exact Mass330.13
IUPAC Name4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
SMILESCOCCNc1ccc(C(=O)NCc2cccnc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O4/c1-24-8-7-18-14-5-4-13(9-15(14)20(22)23)16(21)19-11-12-3-2-6-17-10-12/h2-6,9-10,18H,7-8,11H2,1H3,(H,19,21)
InChIKeyCUEOHKQUSUPIPR-UHFFFAOYSA-N
XLogP1.98
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 78969725
4-(2-methoxyethylamino)-3-nitro-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
CID 27053390
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(2-methoxyethylamino)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-nitrobenzamide
CID 55957153
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
CID 18110138
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-(3-chloro-4-methylphenyl)-3-nitro-4-(pyridin-3-ylmethylamino)benzamide
CID 2902965
5-amino-2-(2-methoxyethylamino)-N-(pyridin-3-ylmethyl)benzamide;ethene
CID 168952712
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
N-[2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 119037026

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
The IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 24512537) is 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
The canonical SMILES for 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide is COCCNc1ccc(C(=O)NCc2cccnc2)cc1[N+](=O)[O-].
What is the InChIKey of 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
The InChIKey is CUEOHKQUSUPIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4/c1-24-8-7-18-14-5-4-13(9-15(14)20(22)23)16(21)19-11-12-3-2-6-17-10-12/h2-6,9-10,18H,7-8,11H2,1H3,(H,19,21).
What are the key properties of 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide?
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 330.34 g/mol, XLogP of 1.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 24512537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).