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

C24H31N3O2 — CID 108962129

IUPAC2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)NC(C)c3ccccc3)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-18-9-8-12-21(17-18)26-13-15-27(16-14-26)23(29)24(3,4)22(28)25-19(2)20-10-6-5-7-11-20/h5-12,17,19H,13-16H2,1-4H3,(H,25,28)
InChIKeyVLHGLWLLKIANPZ-UHFFFAOYSA-N
MW393.53 g/mol
LogP3.55
Rot. Bonds5

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

2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide (PubChem CID 108962129) has the molecular formula C24H31N3O2 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide
PubChem CID108962129
Molecular FormulaC24H31N3O2
Molecular Weight393.53 g/mol
Exact Mass393.24
IUPAC Name2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)NC(C)c3ccccc3)CC2)c1
InChIInChI=1S/C24H31N3O2/c1-18-9-8-12-21(17-18)26-13-15-27(16-14-26)23(29)24(3,4)22(28)25-19(2)20-10-6-5-7-11-20/h5-12,17,19H,13-16H2,1-4H3,(H,25,28)
InChIKeyVLHGLWLLKIANPZ-UHFFFAOYSA-N
XLogP3.55
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.53
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-propylpropanamide
CID 108957034
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108961055
3-amino-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119837563
N-(2-methoxyethyl)-2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108959490
N-butan-2-yl-3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethyl-3-oxopropanamide
CID 108958212
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2,2-dimethyl-3-oxo-N-(1-phenylethyl)propanamide
CID 108962125
methane;2-[4-(3-methylphenyl)piperazin-1-yl]-1-phenylpropan-1-ol
CID 160837430
1-[chloro(phenyl)methyl]-4-(3-methylphenyl)piperazine;oxalic acid
CID 160873696
2-[4-(3-methylphenyl)piperazin-1-yl]propanoic acid
CID 20993320
4-(3-chlorophenyl)-N-(1-phenylethyl)piperazine-1-carbothioamide
CID 19654606

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide?
The IUPAC name of 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide (CID 108962129) is 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide?
The canonical SMILES for 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide is Cc1cccc(N2CCN(C(=O)C(C)(C)C(=O)NC(C)c3ccccc3)CC2)c1.
What is the InChIKey of 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide?
The InChIKey is VLHGLWLLKIANPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2/c1-18-9-8-12-21(17-18)26-13-15-27(16-14-26)23(29)24(3,4)22(28)25-19(2)20-10-6-5-7-11-20/h5-12,17,19H,13-16H2,1-4H3,(H,25,28).
What are the key properties of 2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide?
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide has a molecular weight of 393.53 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-(1-phenylethyl)propanamide is sourced from PubChem (CID 108962129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).