4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde

C21H30N4O3 — CID 108961055

IUPAC4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N3CCN(C=O)CC3)CC2)c1
InChIInChI=1S/C21H30N4O3/c1-17-5-4-6-18(15-17)23-11-13-25(14-12-23)20(28)21(2,3)19(27)24-9-7-22(16-26)8-10-24/h4-6,15-16H,7-14H2,1-3H3
InChIKeyISHSAAMQPGRJLP-UHFFFAOYSA-N
MW386.50 g/mol
LogP0.97
Rot. Bonds4

About 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde

4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde (PubChem CID 108961055) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
PubChem CID108961055
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N3CCN(C=O)CC3)CC2)c1
InChIInChI=1S/C21H30N4O3/c1-17-5-4-6-18(15-17)23-11-13-25(14-12-23)20(28)21(2,3)19(27)24-9-7-22(16-26)8-10-24/h4-6,15-16H,7-14H2,1-3H3
InChIKeyISHSAAMQPGRJLP-UHFFFAOYSA-N
XLogP0.97
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-methylphenyl)piperazine-1-carbonyl]piperazine-1-carbaldehyde
CID 108988584
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
2-amino-2-ethyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 79813373
4-[6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345744
2-(4-chlorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 113197535
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-propylpropanamide
CID 108957034
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-(1-phenylethyl)propanamide
CID 108962129
1-(4-acetylpiperazin-1-yl)-2-[4-(3-methylphenyl)piperazin-1-yl]ethane-1,2-dione
CID 108508453
2,2-dimethyl-N-[(3-methylphenyl)methyl]-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108961842
4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 57367851
4-[4-(3-methylphenyl)piperazine-1-carbonyl]benzoic acid
CID 2051711
4-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoacetyl]piperazine-1-carbaldehyde
CID 108530906

Frequently Asked Questions

What is the IUPAC name of 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde (CID 108961055) is 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde is Cc1cccc(N2CCN(C(=O)C(C)(C)C(=O)N3CCN(C=O)CC3)CC2)c1.
What is the InChIKey of 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde?
The InChIKey is ISHSAAMQPGRJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-17-5-4-6-18(15-17)23-11-13-25(14-12-23)20(28)21(2,3)19(27)24-9-7-22(16-26)8-10-24/h4-6,15-16H,7-14H2,1-3H3.
What are the key properties of 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde?
4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde has a molecular weight of 386.50 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108961055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).