N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide

C21H21N3O4 — CID 168559539

IUPACN-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
SMILESCCc1ccc(NC(=O)c2ccccc2NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-2-14-7-9-15(10-8-14)22-20(27)16-5-3-4-6-17(16)23-18-13-19(26)24(11-12-25)21(18)28/h3-10,13,23,25H,2,11-12H2,1H3,(H,22,27)
InChIKeyDIDXWNFDVSKLNY-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.16
Rot. Bonds7

About N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide

N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide (PubChem CID 168559539) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
PubChem CID168559539
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
SMILESCCc1ccc(NC(=O)c2ccccc2NC2=CC(=O)N(CCO)C2=O)cc1
InChIInChI=1S/C21H21N3O4/c1-2-14-7-9-15(10-8-14)22-20(27)16-5-3-4-6-17(16)23-18-13-19(26)24(11-12-25)21(18)28/h3-10,13,23,25H,2,11-12H2,1H3,(H,22,27)
InChIKeyDIDXWNFDVSKLNY-UHFFFAOYSA-N
XLogP2.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide (CID 168559539) is N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide is CCc1ccc(NC(=O)c2ccccc2NC2=CC(=O)N(CCO)C2=O)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide?
The InChIKey is DIDXWNFDVSKLNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-2-14-7-9-15(10-8-14)22-20(27)16-5-3-4-6-17(16)23-18-13-19(26)24(11-12-25)21(18)28/h3-10,13,23,25H,2,11-12H2,1H3,(H,22,27).
What are the key properties of N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide?
N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide has a molecular weight of 379.42 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide is sourced from PubChem (CID 168559539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).