4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide

C18H25N3O4 — CID 122563755

IUPAC4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide
SMILESCc1cc(C)cc(CN2CCN(C(=O)N[C@H]3COC[C@@H]3O)CC2=O)c1
InChIInChI=1S/C18H25N3O4/c1-12-5-13(2)7-14(6-12)8-20-3-4-21(9-17(20)23)18(24)19-15-10-25-11-16(15)22/h5-7,15-16,22H,3-4,8-11H2,1-2H3,(H,19,24)/t15-,16-/m0/s1
InChIKeyYWRJNSZUBRKHOA-HOTGVXAUSA-N
MW347.42 g/mol
LogP0.42
Rot. Bonds3

About 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide

4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide (PubChem CID 122563755) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide
PubChem CID122563755
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide
SMILESCc1cc(C)cc(CN2CCN(C(=O)N[C@H]3COC[C@@H]3O)CC2=O)c1
InChIInChI=1S/C18H25N3O4/c1-12-5-13(2)7-14(6-12)8-20-3-4-21(9-17(20)23)18(24)19-15-10-25-11-16(15)22/h5-7,15-16,22H,3-4,8-11H2,1-2H3,(H,19,24)/t15-,16-/m0/s1
InChIKeyYWRJNSZUBRKHOA-HOTGVXAUSA-N
XLogP0.42
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide with MolForge

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Related Compounds

4-[(3,5-dimethylphenyl)methyl]-N-[(3R)-1-ethyl-5-oxopyrrolidin-3-yl]-3-oxopiperazine-1-carboxamide
CID 125438861
4-[(3,5-dimethylphenyl)methyl]-N-(1-ethyl-5-oxopyrrolidin-3-yl)-3-oxopiperazine-1-carboxamide
CID 122560678
1-[(3,5-dimethylphenyl)methyl]-4-(3-methyl-1,2-oxazole-5-carbonyl)piperazin-2-one
CID 70715796
1-[(3,5-dimethylphenyl)methyl]-4-(1-methylpyrazole-3-carbonyl)piperazin-2-one
CID 70788477
1-[(3,5-dimethylphenyl)methyl]-4-[(2S)-2-(4-methylpyrazol-1-yl)propanoyl]piperazin-2-one
CID 96576364
1-[(3,5-dimethylphenyl)methyl]-4-[2-[2-methoxyethyl(methyl)amino]acetyl]piperazin-2-one
CID 70752874
1-[(3,5-dimethylphenyl)methyl]-4-(5-propyl-1H-pyrazole-4-carbonyl)piperazin-2-one
CID 70767260
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
4-[[4-[(3-chlorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024355
4-[[4-[(3-fluorophenyl)methyl]-3-oxopiperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122023384
1,7,13-tris(3-aminopropyl)-4,10,16-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 71745000
1,7-bis(3-aminopropyl)-4,10,13-tris[(3,5-dimethylphenyl)methyl]-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 90445256

Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide?
The IUPAC name of 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide (CID 122563755) is 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide?
The canonical SMILES for 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide is Cc1cc(C)cc(CN2CCN(C(=O)N[C@H]3COC[C@@H]3O)CC2=O)c1.
What is the InChIKey of 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide?
The InChIKey is YWRJNSZUBRKHOA-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12-5-13(2)7-14(6-12)8-20-3-4-21(9-17(20)23)18(24)19-15-10-25-11-16(15)22/h5-7,15-16,22H,3-4,8-11H2,1-2H3,(H,19,24)/t15-,16-/m0/s1.
What are the key properties of 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide?
4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide has a molecular weight of 347.42 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-dimethylphenyl)methyl]-N-[(3S,4R)-4-hydroxyoxolan-3-yl]-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 122563755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).