4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide

C25H23N3O4 — CID 66894465

IUPAC4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide
SMILESCC(=O)c1ccccc1N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C1=COCO1
InChIInChI=1S/C25H23N3O4/c1-17(29)20-6-2-5-9-23(20)28(24-15-31-16-32-24)14-18-10-12-19(13-11-18)25(30)27-22-8-4-3-7-21(22)26/h2-13,15H,14,16,26H2,1H3,(H,27,30)
InChIKeyOMHGROHOJITYHH-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.53
Rot. Bonds7

About 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide

4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide (PubChem CID 66894465) has the molecular formula C25H23N3O4 and a molecular weight of 429.48 g/mol. Its IUPAC name is 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide.

Molecular Properties

Compound Name4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide
PubChem CID66894465
Molecular FormulaC25H23N3O4
Molecular Weight429.48 g/mol
Exact Mass429.17
IUPAC Name4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide
SMILESCC(=O)c1ccccc1N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C1=COCO1
InChIInChI=1S/C25H23N3O4/c1-17(29)20-6-2-5-9-23(20)28(24-15-31-16-32-24)14-18-10-12-19(13-11-18)25(30)27-22-8-4-3-7-21(22)26/h2-13,15H,14,16,26H2,1H3,(H,27,30)
InChIKeyOMHGROHOJITYHH-UHFFFAOYSA-N
XLogP4.53
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(N-acetylanilino)methyl]-N-(2-aminophenyl)benzamide
CID 11417056
4-[(E)-3-[(6-acetyl-1,3-benzodioxol-5-yl)amino]prop-1-enyl]-N-(2-aminophenyl)benzamide
CID 10094148
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
N-(2-aminophenyl)-4-[2-[4-[1-(1,3-dioxol-4-yl)-2-phenylethyl]piperazin-1-yl]-2-oxoethyl]benzamide
CID 91440296
4-acetamido-N-(2-aminophenyl)benzamide
CID 2746
N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-acetylphenyl)-4-(methylsulfonylmethyl)benzamide
CID 26067648
N-(2-aminophenyl)-4-[[1,3-benzodioxol-5-ylcarbamoyl(2-methoxyethyl)amino]methyl]benzamide
CID 58001118
N-(2-aminophenyl)-4-hydroxybenzamide;ethane
CID 145225833
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
1-N-(2-aminophenyl)-4-N-benzyl-4-N-(2-hydroxyethyl)benzene-1,4-dicarboxamide
CID 25052283
N-(2-aminophenyl)-4-[[(3-methylphenyl)methyl-prop-2-ynylamino]methyl]benzamide
CID 175193741

Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide?
The IUPAC name of 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide (CID 66894465) is 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide.
What is the SMILES notation for 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide?
The canonical SMILES for 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide is CC(=O)c1ccccc1N(Cc1ccc(C(=O)Nc2ccccc2N)cc1)C1=COCO1.
What is the InChIKey of 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide?
The InChIKey is OMHGROHOJITYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O4/c1-17(29)20-6-2-5-9-23(20)28(24-15-31-16-32-24)14-18-10-12-19(13-11-18)25(30)27-22-8-4-3-7-21(22)26/h2-13,15H,14,16,26H2,1H3,(H,27,30).
What are the key properties of 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide?
4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide has a molecular weight of 429.48 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-acetyl-N-(1,3-dioxol-4-yl)anilino]methyl]-N-(2-aminophenyl)benzamide is sourced from PubChem (CID 66894465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).