N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide

C22H30N4O5 — CID 55538481

IUPACN-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCCN(CC)CCOc1ccccc1NC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N4O5/c1-4-25(5-2)13-15-31-21-9-7-6-8-19(21)24-22(27)17-10-11-18(23-12-14-30-3)20(16-17)26(28)29/h6-11,16,23H,4-5,12-15H2,1-3H3,(H,24,27)
InChIKeyIRWNVYRWIRALOM-UHFFFAOYSA-N
MW430.51 g/mol
LogP3.63
Rot. Bonds13

About N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide

N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide (PubChem CID 55538481) has the molecular formula C22H30N4O5 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
PubChem CID55538481
Molecular FormulaC22H30N4O5
Molecular Weight430.51 g/mol
Exact Mass430.22
IUPAC NameN-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
SMILESCCN(CC)CCOc1ccccc1NC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1
InChIInChI=1S/C22H30N4O5/c1-4-25(5-2)13-15-31-21-9-7-6-8-19(21)24-22(27)17-10-11-18(23-12-14-30-3)20(16-17)26(28)29/h6-11,16,23H,4-5,12-15H2,1-3H3,(H,24,27)
InChIKeyIRWNVYRWIRALOM-UHFFFAOYSA-N
XLogP3.63
TPSA105.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide
CID 99182686
N-(2-carbamoylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 9399328
4-(2-methoxyethylamino)-3-nitro-N-(2-phenylphenyl)benzamide
CID 27826692
N-(5-fluoro-2-methylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 26721757
N-(4-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27825616
N-(3-iodophenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826592
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
N-ethoxy-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 18169069
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide
CID 39155259
4-(2-methoxyethylamino)-3-nitrobenzamide
CID 4883684
4-(2-methoxyethylamino)-3-nitro-N-(2-piperidin-1-ylsulfonylphenyl)benzamide
CID 55919689

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The IUPAC name of N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide (CID 55538481) is N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The canonical SMILES for N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide is CCN(CC)CCOc1ccccc1NC(=O)c1ccc(NCCOC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
The InChIKey is IRWNVYRWIRALOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5/c1-4-25(5-2)13-15-31-21-9-7-6-8-19(21)24-22(27)17-10-11-18(23-12-14-30-3)20(16-17)26(28)29/h6-11,16,23H,4-5,12-15H2,1-3H3,(H,24,27).
What are the key properties of N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide?
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide has a molecular weight of 430.51 g/mol, XLogP of 3.63, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide is sourced from PubChem (CID 55538481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).