2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide

C21H31N3O3 — CID 108960037

IUPAC2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)NCC3CCCO3)CC2)c1
InChIInChI=1S/C21H31N3O3/c1-16-6-4-7-17(14-16)23-9-11-24(12-10-23)20(26)21(2,3)19(25)22-15-18-8-5-13-27-18/h4,6-7,14,18H,5,8-13,15H2,1-3H3,(H,22,25)
InChIKeyJYVFSRITXRWMPD-UHFFFAOYSA-N
MW373.50 g/mol
LogP1.97
Rot. Bonds5

About 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide

2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 108960037) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
PubChem CID108960037
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)NCC3CCCO3)CC2)c1
InChIInChI=1S/C21H31N3O3/c1-16-6-4-7-17(14-16)23-9-11-24(12-10-23)20(26)21(2,3)19(25)22-15-18-8-5-13-27-18/h4,6-7,14,18H,5,8-13,15H2,1-3H3,(H,22,25)
InChIKeyJYVFSRITXRWMPD-UHFFFAOYSA-N
XLogP1.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108943652
2-[4-(3-methylphenyl)piperazine-1-carbonyl]-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 109133498
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-propylpropanamide
CID 108957034
3-(azepan-1-yl)-2,2-dimethyl-3-oxo-N-(oxolan-2-ylmethyl)propanamide
CID 108960062
N-(2-methoxyethyl)-2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108959490
[4-(3-methylphenyl)piperazin-1-yl]-[5-(oxolan-2-ylmethylamino)pyrazin-2-yl]methanone
CID 109276969
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
2-oxo-N-(oxolan-2-ylmethyl)-2-(4-phenylpiperazin-1-yl)acetamide
CID 108507662
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
4-(3-hydroxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carbothioamide
CID 17374236
2-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-[(2R)-oxan-2-yl]ethyl]acetamide
CID 99974038
2-[4-(3-methylphenyl)piperazin-1-yl]-N-[2-(oxan-2-yl)ethyl]acetamide
CID 86285043

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide (CID 108960037) is 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide is Cc1cccc(N2CCN(C(=O)C(C)(C)C(=O)NCC3CCCO3)CC2)c1.
What is the InChIKey of 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is JYVFSRITXRWMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-16-6-4-7-17(14-16)23-9-11-24(12-10-23)20(26)21(2,3)19(25)22-15-18-8-5-13-27-18/h4,6-7,14,18H,5,8-13,15H2,1-3H3,(H,22,25).
What are the key properties of 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide?
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 373.50 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 108960037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).