4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide

C25H27N3O3 — CID 23601903

IUPAC4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc(CCNC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1
InChIInChI=1S/C25H27N3O3/c1-17-5-4-6-18(15-17)11-12-26-25(31)20-9-7-19(8-10-20)16-27-21-22(24(30)23(21)29)28-13-2-3-14-28/h4-10,15,27H,2-3,11-14,16H2,1H3,(H,26,31)
InChIKeyWJRCDWCSJZUWES-UHFFFAOYSA-N
MW417.51 g/mol
LogP2.78
Rot. Bonds8

About 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide

4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide (PubChem CID 23601903) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide
PubChem CID23601903
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide
SMILESCc1cccc(CCNC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1
InChIInChI=1S/C25H27N3O3/c1-17-5-4-6-18(15-17)11-12-26-25(31)20-9-7-19(8-10-20)16-27-21-22(24(30)23(21)29)28-13-2-3-14-28/h4-10,15,27H,2-3,11-14,16H2,1H3,(H,26,31)
InChIKeyWJRCDWCSJZUWES-UHFFFAOYSA-N
XLogP2.78
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[(3,4-dioxo-2-piperidin-1-ylcyclobuten-1-yl)amino]methyl]-N-(4-methylphenyl)benzamide
CID 46374719
N-[(3-methylphenyl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 110295113
4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[(1R)-1-phenylethyl]benzamide
CID 98192826
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]benzamide
CID 124772254
N-[2-[4-(azepan-1-yl)phenyl]ethyl]-4-methylbenzamide
CID 16889356
ethyl 1-[2-[[4-(3-methylbutylcarbamoyl)phenyl]methylamino]-3,4-dioxocyclobuten-1-yl]piperidine-4-carboxylate
CID 3240817
4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide
CID 86875243
3-hydroxy-N-[2-(3-methylphenyl)ethyl]benzamide
CID 62313945
N-[4-[2-(3-methylphenyl)ethylcarbamoyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 46338629
N-[2-(3-methylphenyl)ethyl]-2-piperidin-1-ylpyridine-3-carboxamide
CID 60611627
1-[2-(3-methylphenyl)ethyl]-3-(4-piperidin-1-ylphenyl)urea
CID 108900783
3-[[4-[4-(2-fluorophenyl)piperazine-1-carbonyl]phenyl]methylamino]-4-pyrrolidin-1-ylcyclobut-3-ene-1,2-dione
CID 23601901

Frequently Asked Questions

What is the IUPAC name of 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide?
The IUPAC name of 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide (CID 23601903) is 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide is Cc1cccc(CCNC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1.
What is the InChIKey of 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide?
The InChIKey is WJRCDWCSJZUWES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17-5-4-6-18(15-17)11-12-26-25(31)20-9-7-19(8-10-20)16-27-21-22(24(30)23(21)29)28-13-2-3-14-28/h4-10,15,27H,2-3,11-14,16H2,1H3,(H,26,31).
What are the key properties of 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide?
4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide has a molecular weight of 417.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3,4-dioxo-2-pyrrolidin-1-ylcyclobuten-1-yl)amino]methyl]-N-[2-(3-methylphenyl)ethyl]benzamide is sourced from PubChem (CID 23601903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).