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

C21H21N3O4 — CID 168558229

IUPACN-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(NC3=CC(=O)N(CCO)C3=O)ccc2C)cc1
InChIInChI=1S/C21H21N3O4/c1-13-3-6-15(7-4-13)20(27)23-17-11-16(8-5-14(17)2)22-18-12-19(26)24(9-10-25)21(18)28/h3-8,11-12,22,25H,9-10H2,1-2H3,(H,23,27)
InChIKeyALMNSNKSUKHZSE-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.21
Rot. Bonds6

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

N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide (PubChem CID 168558229) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide
PubChem CID168558229
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC NameN-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(NC3=CC(=O)N(CCO)C3=O)ccc2C)cc1
InChIInChI=1S/C21H21N3O4/c1-13-3-6-15(7-4-13)20(27)23-17-11-16(8-5-14(17)2)22-18-12-19(26)24(9-10-25)21(18)28/h3-8,11-12,22,25H,9-10H2,1-2H3,(H,23,27)
InChIKeyALMNSNKSUKHZSE-UHFFFAOYSA-N
XLogP2.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.21
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-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-4-methylbenzamide
CID 168560087
N-[3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methylphenyl]acetamide
CID 168556139
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834
1-(2-hydroxyethyl)-3-[4-(4-methylphenyl)anilino]pyrrole-2,5-dione
CID 168559346
N-[2-hydroxy-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168558004
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-2-methylpropanamide
CID 168557345
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]thiophene-2-carboxamide
CID 168559630
N-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]furan-2-carboxamide
CID 168558026
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
3-[3-chloro-4-(2,5-dimethylphenoxy)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557854
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-phenoxyphenyl)benzamide
CID 168560288
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-(2-phenylethyl)benzamide
CID 168560843

Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide?
The IUPAC name of N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide (CID 168558229) is N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(NC3=CC(=O)N(CCO)C3=O)ccc2C)cc1.
What is the InChIKey of N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide?
The InChIKey is ALMNSNKSUKHZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-13-3-6-15(7-4-13)20(27)23-17-11-16(8-5-14(17)2)22-18-12-19(26)24(9-10-25)21(18)28/h3-8,11-12,22,25H,9-10H2,1-2H3,(H,23,27).
What are the key properties of N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide?
N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide has a molecular weight of 379.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylphenyl]-4-methylbenzamide is sourced from PubChem (CID 168558229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).