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

C21H21N3O4 — CID 168560757

IUPAC2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide
SMILESCc1cccc(CNC(=O)c2ccccc2NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C21H21N3O4/c1-14-5-4-6-15(11-14)13-22-20(27)16-7-2-3-8-17(16)23-18-12-19(26)24(9-10-25)21(18)28/h2-8,11-12,23,25H,9-10,13H2,1H3,(H,22,27)
InChIKeyAMULMPANKCRGHU-UHFFFAOYSA-N
MW379.42 g/mol
LogP1.58
Rot. Bonds7

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

2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide (PubChem CID 168560757) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide.

Molecular Properties

Compound Name2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide
PubChem CID168560757
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide
SMILESCc1cccc(CNC(=O)c2ccccc2NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C21H21N3O4/c1-14-5-4-6-15(11-14)13-22-20(27)16-7-2-3-8-17(16)23-18-12-19(26)24(9-10-25)21(18)28/h2-8,11-12,23,25H,9-10,13H2,1H3,(H,22,27)
InChIKeyAMULMPANKCRGHU-UHFFFAOYSA-N
XLogP1.58
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 ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylphenyl)methyl]-2-(propan-2-ylamino)benzamide
CID 63107843
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 168559917
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-2-methylbenzamide
CID 168558655
2-(2,3-dihydroxypropylamino)-N-[(3-methylphenyl)methyl]benzamide
CID 168597571
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
1-(2-hydroxyethyl)-3-[2-(4-methylpiperidine-1-carbonyl)anilino]pyrrole-2,5-dione
CID 168560760
2,3-dihydroxy-N-[(3-methylphenyl)methyl]benzamide
CID 114343999
2-[(2-cyanoacetyl)amino]-N-[(3-methylphenyl)methyl]benzamide
CID 168520890
2-fluoro-3-methyl-N-[(3-methylphenyl)methyl]benzamide
CID 80718612
1-methyl-N-[(3-methylphenyl)methyl]-6-oxopyridine-3-carboxamide
CID 110692988
N-[(3-methylphenyl)methyl]-2-methylsulfonylbenzamide
CID 34166968
2-(3-hydroxyprop-1-ynyl)-N-[(3-methylphenyl)methyl]benzamide
CID 60903217

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide?
The IUPAC name of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide (CID 168560757) is 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide.
What is the SMILES notation for 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide?
The canonical SMILES for 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide is Cc1cccc(CNC(=O)c2ccccc2NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide?
The InChIKey is AMULMPANKCRGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14-5-4-6-15(11-14)13-22-20(27)16-7-2-3-8-17(16)23-18-12-19(26)24(9-10-25)21(18)28/h2-8,11-12,23,25H,9-10,13H2,1H3,(H,22,27).
What are the key properties of 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide?
2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide has a molecular weight of 379.42 g/mol, XLogP of 1.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-[(3-methylphenyl)methyl]benzamide is sourced from PubChem (CID 168560757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).