4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde

C20H27N3O3 — CID 113003765

IUPAC4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1ccc(C(=O)N2CCC(C(=O)N3CCN(C=O)CC3)CC2)cc1C
InChIInChI=1S/C20H27N3O3/c1-15-3-4-18(13-16(15)2)20(26)22-7-5-17(6-8-22)19(25)23-11-9-21(14-24)10-12-23/h3-4,13-14,17H,5-12H2,1-2H3
InChIKeyVEJFMONCQGZMGQ-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.46
Rot. Bonds3

About 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde

4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde (PubChem CID 113003765) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
PubChem CID113003765
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
SMILESCc1ccc(C(=O)N2CCC(C(=O)N3CCN(C=O)CC3)CC2)cc1C
InChIInChI=1S/C20H27N3O3/c1-15-3-4-18(13-16(15)2)20(26)22-7-5-17(6-8-22)19(25)23-11-9-21(14-24)10-12-23/h3-4,13-14,17H,5-12H2,1-2H3
InChIKeyVEJFMONCQGZMGQ-UHFFFAOYSA-N
XLogP1.46
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-(3,4-difluorobenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 113003785
1-(3,4-dimethylbenzoyl)piperidine-4-carboxamide
CID 2935139
4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
CID 28748690
1-(3,4-dimethylbenzoyl)-N-methylpiperidine-4-carboxamide
CID 110350748
[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 60939271
cyclopentyl-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38391613
cyclohexyl-[4-(4-methoxy-3-methylbenzoyl)piperazin-1-yl]methanone
CID 110801028
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 51162607
(4-anilinopiperidin-1-yl)-(3,4-dimethylphenyl)methanone
CID 86826256
[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-morpholin-4-ylmethanone
CID 38491417
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
[1-(2,4-difluorobenzoyl)piperidin-4-yl]-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 55879784

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde (CID 113003765) is 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde is Cc1ccc(C(=O)N2CCC(C(=O)N3CCN(C=O)CC3)CC2)cc1C.
What is the InChIKey of 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde?
The InChIKey is VEJFMONCQGZMGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-15-3-4-18(13-16(15)2)20(26)22-7-5-17(6-8-22)19(25)23-11-9-21(14-24)10-12-23/h3-4,13-14,17H,5-12H2,1-2H3.
What are the key properties of 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde?
4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde has a molecular weight of 357.45 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 113003765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).