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

C20H26N4O4 — CID 39155259

IUPACN-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide
SMILESCCN(CC)CCOc1ccc(NC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H26N4O4/c1-4-23(5-2)12-13-28-17-9-7-16(8-10-17)22-20(25)15-6-11-18(21-3)19(14-15)24(26)27/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,22,25)
InChIKeyXYCIZVIGRVLJJK-UHFFFAOYSA-N
MW386.45 g/mol
LogP3.61
Rot. Bonds10

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

N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide (PubChem CID 39155259) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide
PubChem CID39155259
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC NameN-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide
SMILESCCN(CC)CCOc1ccc(NC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H26N4O4/c1-4-23(5-2)12-13-28-17-9-7-16(8-10-17)22-20(25)15-6-11-18(21-3)19(14-15)24(26)27/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,22,25)
InChIKeyXYCIZVIGRVLJJK-UHFFFAOYSA-N
XLogP3.61
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-methyl-4-(methylamino)-N-[2-(4-methylphenoxy)ethyl]-3-nitrobenzamide
CID 26994779
N-[2-[2-(diethylamino)ethoxy]phenyl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 55538481
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-4-methyl-3-nitrobenzamide
CID 26774419
4-(benzylamino)-N-[2-[2-(diethylamino)ethoxy]phenyl]-3-nitrobenzamide
CID 99182686
N-(1,3-benzodioxol-5-yl)-4-(methylamino)-3-nitrobenzamide
CID 7406884
4-anilino-N-[4-(cyanomethoxy)phenyl]-3-nitrobenzamide
CID 24674135
4-(methylamino)-N-(3-methylphenyl)-3-nitrobenzamide
CID 9341535
3-cyclohexyl-N-[4-[2-(diethylamino)ethoxy]phenyl]-4-hydroxybenzamide
CID 175655828
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 4802800
2-[4-[(4-methyl-3-nitrobenzoyl)amino]phenoxy]acetic acid
CID 17172350
4-hydrazinyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 62241983
N-(4-ethylphenyl)-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 27826267

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide?
The IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide (CID 39155259) is N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide?
The canonical SMILES for N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide is CCN(CC)CCOc1ccc(NC(=O)c2ccc(NC)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide?
The InChIKey is XYCIZVIGRVLJJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-4-23(5-2)12-13-28-17-9-7-16(8-10-17)22-20(25)15-6-11-18(21-3)19(14-15)24(26)27/h6-11,14,21H,4-5,12-13H2,1-3H3,(H,22,25).
What are the key properties of N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide?
N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide has a molecular weight of 386.45 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethoxy]phenyl]-4-(methylamino)-3-nitrobenzamide is sourced from PubChem (CID 39155259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).