4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide

C13H15N3O4 — CID 18110138

IUPAC4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-3-6-15-13(17)10-4-5-11(14-7-8-20-2)12(9-10)16(18)19/h1,4-5,9,14H,6-8H2,2H3,(H,15,17)
InChIKeyCOBQSHIVVWPAMH-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.02
Rot. Bonds7

About 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide

4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide (PubChem CID 18110138) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide.

Molecular Properties

Compound Name4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
PubChem CID18110138
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide
SMILESC#CCNC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O4/c1-3-6-15-13(17)10-4-5-11(14-7-8-20-2)12(9-10)16(18)19/h1,4-5,9,14H,6-8H2,2H3,(H,15,17)
InChIKeyCOBQSHIVVWPAMH-UHFFFAOYSA-N
XLogP1.02
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.02
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
N-[(4-acetamidophenyl)methyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 24628947
N-(2-anilino-2-oxoethyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55957393
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
N-[2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 119037026
N-[(2R)-2-(hydroxymethyl)-4-methylpentyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 100629080
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(2-methoxyethylamino)-3-nitro-N-(pyridin-3-ylmethyl)benzamide
CID 24512537
N-methyl-3-nitro-4-[[2-oxo-2-(prop-2-ynylamino)ethyl]amino]benzamide
CID 49430481

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide?
The IUPAC name of 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide (CID 18110138) is 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide.
What is the SMILES notation for 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide?
The canonical SMILES for 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide is C#CCNC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide?
The InChIKey is COBQSHIVVWPAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-3-6-15-13(17)10-4-5-11(14-7-8-20-2)12(9-10)16(18)19/h1,4-5,9,14H,6-8H2,2H3,(H,15,17).
What are the key properties of 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide?
4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide has a molecular weight of 277.28 g/mol, XLogP of 1.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylamino)-3-nitro-N-prop-2-ynylbenzamide is sourced from PubChem (CID 18110138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).