4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide

C27H33N3O3 — CID 95092853

IUPAC4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCN(C4CCCC4)C(=O)C3=O)cc2)c(C)c1
InChIInChI=1S/C27H33N3O3/c1-18-8-13-24(19(2)16-18)20(3)28-25(31)22-11-9-21(10-12-22)17-29-14-15-30(27(33)26(29)32)23-6-4-5-7-23/h8-13,16,20,23H,4-7,14-15,17H2,1-3H3,(H,28,31)/t20-/m1/s1
InChIKeyDHQPIHJRKIQGCT-HXUWFJFHSA-N
MW447.58 g/mol
LogP3.91
Rot. Bonds6

About 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide

4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide (PubChem CID 95092853) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
PubChem CID95092853
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Name4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
SMILESCc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCN(C4CCCC4)C(=O)C3=O)cc2)c(C)c1
InChIInChI=1S/C27H33N3O3/c1-18-8-13-24(19(2)16-18)20(3)28-25(31)22-11-9-21(10-12-22)17-29-14-15-30(27(33)26(29)32)23-6-4-5-7-23/h8-13,16,20,23H,4-7,14-15,17H2,1-3H3,(H,28,31)/t20-/m1/s1
InChIKeyDHQPIHJRKIQGCT-HXUWFJFHSA-N
XLogP3.91
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-(3,4-dimethylphenyl)benzamide
CID 53135499
4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]-N-propan-2-ylpiperidine-1-carboxamide
CID 53009375
4-[[(6aS)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 93062018
4-[[(6aR)-6,11-dioxo-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-5-yl]methyl]-N-[(1S)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 93062017
4-[(4-benzylpiperidin-1-yl)methyl]-N-[1-(2,4-dimethylphenyl)ethyl]benzamide
CID 53286053
N-butan-2-yl-4-[4-[(4-methylphenyl)methyl]-2,3-dioxopiperazin-1-yl]piperidine-1-carboxamide
CID 46364615
1-cyclopentyl-4-[[4-[(3R)-3-methylpiperidine-1-carbonyl]phenyl]methyl]piperazine-2,3-dione
CID 95092851
4-[(2S)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 92672177
4-[(2R)-3-benzyl-4-oxo-1,3-thiazolidin-2-yl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide
CID 92672179
1-[(4-chlorophenyl)methyl]-N-[1-(2,4-dimethylphenyl)ethyl]piperidine-4-carboxamide
CID 46776367
4-[(2,3-dioxo-4-propan-2-ylpiperazin-1-yl)methyl]-N-propan-2-ylbenzamide
CID 53135397
N-[(1R)-1-(2,4-dimethylphenyl)propyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 94014114

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The IUPAC name of 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide (CID 95092853) is 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide.
What is the SMILES notation for 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The canonical SMILES for 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide is Cc1ccc([C@@H](C)NC(=O)c2ccc(CN3CCN(C4CCCC4)C(=O)C3=O)cc2)c(C)c1.
What is the InChIKey of 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
The InChIKey is DHQPIHJRKIQGCT-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-18-8-13-24(19(2)16-18)20(3)28-25(31)22-11-9-21(10-12-22)17-29-14-15-30(27(33)26(29)32)23-6-4-5-7-23/h8-13,16,20,23H,4-7,14-15,17H2,1-3H3,(H,28,31)/t20-/m1/s1.
What are the key properties of 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide?
4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide has a molecular weight of 447.58 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyclopentyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]benzamide is sourced from PubChem (CID 95092853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).