4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde

C15H19ClN2O3 — CID 110762143

IUPAC4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde
SMILESCCOc1cc(C)c(C(=O)N2CCN(C=O)CC2)cc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-3-21-14-8-11(2)12(9-13(14)16)15(20)18-6-4-17(10-19)5-7-18/h8-10H,3-7H2,1-2H3
InChIKeyDQBLLYSHPQWAKP-UHFFFAOYSA-N
MW310.78 g/mol
LogP1.96
Rot. Bonds4

About 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde

4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde (PubChem CID 110762143) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde
PubChem CID110762143
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde
SMILESCCOc1cc(C)c(C(=O)N2CCN(C=O)CC2)cc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-3-21-14-8-11(2)12(9-13(14)16)15(20)18-6-4-17(10-19)5-7-18/h8-10H,3-7H2,1-2H3
InChIKeyDQBLLYSHPQWAKP-UHFFFAOYSA-N
XLogP1.96
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.96
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

ethyl 4-(5-chloro-4-ethoxy-2-methylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808998
4-(2,5-dichloro-4-methoxybenzoyl)piperazine-1-carbaldehyde
CID 110763082
5-chloro-4-ethoxy-2-methylbenzoic acid
CID 82284593
(4-ethoxy-2,5-dimethylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 110761648
(4-ethoxy-2,5-dimethylphenyl)-piperidin-1-ylmethanone
CID 110761639
ethyl 4-(4-ethoxy-2,5-dimethylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110808979
2-chloro-1-(5-chloro-4-ethoxy-2-methylphenyl)ethanone
CID 82295620
(4-ethoxy-2,5-dimethylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110761665
4-(4-ethoxy-2,5-dimethylbenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812410
[4-(5-chloro-4-methoxy-2-methylbenzoyl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 110814060
[4-(4-ethoxy-2,5-dimethylbenzoyl)piperazin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110815160
(5-chloro-4-methoxy-2-methylphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110762112

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde (CID 110762143) is 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde is CCOc1cc(C)c(C(=O)N2CCN(C=O)CC2)cc1Cl.
What is the InChIKey of 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde?
The InChIKey is DQBLLYSHPQWAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-3-21-14-8-11(2)12(9-13(14)16)15(20)18-6-4-17(10-19)5-7-18/h8-10H,3-7H2,1-2H3.
What are the key properties of 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde?
4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde has a molecular weight of 310.78 g/mol, XLogP of 1.96, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-4-ethoxy-2-methylbenzoyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 110762143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).