N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide

C23H25N5O6 — CID 110839390

IUPACN-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C23H25N5O6/c1-3-26(4-2)13-12-24-21(30)15-8-10-16(11-9-15)25-19(29)14-27-22(31)17-6-5-7-18(28(33)34)20(17)23(27)32/h5-11H,3-4,12-14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyRVKWFAOAHKWBAB-UHFFFAOYSA-N
MW467.48 g/mol
LogP1.90
Rot. Bonds10

About N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide

N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide (PubChem CID 110839390) has the molecular formula C23H25N5O6 and a molecular weight of 467.48 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
PubChem CID110839390
Molecular FormulaC23H25N5O6
Molecular Weight467.48 g/mol
Exact Mass467.18
IUPAC NameN-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C23H25N5O6/c1-3-26(4-2)13-12-24-21(30)15-8-10-16(11-9-15)25-19(29)14-27-22(31)17-6-5-7-18(28(33)34)20(17)23(27)32/h5-11H,3-4,12-14H2,1-2H3,(H,24,30)(H,25,29)
InChIKeyRVKWFAOAHKWBAB-UHFFFAOYSA-N
XLogP1.90
TPSA141.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
propyl 4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzoate
CID 7233418
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-[2-[2-(diethylamino)ethoxy]phenyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55527950
N-[2-(diethylamino)ethyl]-4-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzamide
CID 2406200
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
N-[2-(dimethylamino)ethyl]-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839140
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2273870
N-(3-ethynylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 31036506

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide (CID 110839390) is N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide is CCN(CC)CCNC(=O)c1ccc(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide?
The InChIKey is RVKWFAOAHKWBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6/c1-3-26(4-2)13-12-24-21(30)15-8-10-16(11-9-15)25-19(29)14-27-22(31)17-6-5-7-18(28(33)34)20(17)23(27)32/h5-11H,3-4,12-14H2,1-2H3,(H,24,30)(H,25,29).
What are the key properties of N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide?
N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide has a molecular weight of 467.48 g/mol, XLogP of 1.90, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-4-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]benzamide is sourced from PubChem (CID 110839390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).