3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide

C17H21N3O4 — CID 168560528

IUPAC3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)NC(C)C)cc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C17H21N3O4/c1-10(2)18-16(23)12-5-4-11(3)13(8-12)19-14-9-15(22)20(6-7-21)17(14)24/h4-5,8-10,19,21H,6-7H2,1-3H3,(H,18,23)
InChIKeyIVTMRPCOKSMENF-UHFFFAOYSA-N
MW331.37 g/mol
LogP0.79
Rot. Bonds6

About 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide

3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide (PubChem CID 168560528) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide
PubChem CID168560528
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide
SMILESCc1ccc(C(=O)NC(C)C)cc1NC1=CC(=O)N(CCO)C1=O
InChIInChI=1S/C17H21N3O4/c1-10(2)18-16(23)12-5-4-11(3)13(8-12)19-14-9-15(22)20(6-7-21)17(14)24/h4-5,8-10,19,21H,6-7H2,1-3H3,(H,18,23)
InChIKeyIVTMRPCOKSMENF-UHFFFAOYSA-N
XLogP0.79
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 50.79
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

1-(2-hydroxyethyl)-3-(2-methyl-5-propan-2-yloxyanilino)pyrrole-2,5-dione
CID 168557285
4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
CID 168559659
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzamide
CID 168560554
1-(2-hydroxyethyl)-3-(2-methyl-5-nitroanilino)pyrrole-2,5-dione
CID 16647768
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
propan-2-yl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168556752
diethyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzene-1,3-dicarboxylate
CID 168557736
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-(C-methoxycarbonimidoyl)phenyl]boronic acid
CID 168560011
1-(2-hydroxyethyl)-3-(3-iodo-4-methylanilino)pyrrole-2,5-dione
CID 168556834

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide (CID 168560528) is 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide is Cc1ccc(C(=O)NC(C)C)cc1NC1=CC(=O)N(CCO)C1=O.
What is the InChIKey of 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide?
The InChIKey is IVTMRPCOKSMENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-10(2)18-16(23)12-5-4-11(3)13(8-12)19-14-9-15(22)20(6-7-21)17(14)24/h4-5,8-10,19,21H,6-7H2,1-3H3,(H,18,23).
What are the key properties of 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide?
3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide has a molecular weight of 331.37 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 168560528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).