2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal

C21H25ClN2O2 — CID 174577529

IUPAC2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal
SMILESCc1ccc(Cl)cc1N1CCN(C(C=O)COCc2ccccc2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-17-7-8-19(22)13-21(17)24-11-9-23(10-12-24)20(14-25)16-26-15-18-5-3-2-4-6-18/h2-8,13-14,20H,9-12,15-16H2,1H3
InChIKeyCPLLLUFUVWNVSF-UHFFFAOYSA-N
MW372.90 g/mol
LogP3.55
Rot. Bonds7

About 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal

2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal (PubChem CID 174577529) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal.

Molecular Properties

Compound Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal
PubChem CID174577529
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal
SMILESCc1ccc(Cl)cc1N1CCN(C(C=O)COCc2ccccc2)CC1
InChIInChI=1S/C21H25ClN2O2/c1-17-7-8-19(22)13-21(17)24-11-9-23(10-12-24)20(14-25)16-26-15-18-5-3-2-4-6-18/h2-8,13-14,20H,9-12,15-16H2,1H3
InChIKeyCPLLLUFUVWNVSF-UHFFFAOYSA-N
XLogP3.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
The IUPAC name of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal (CID 174577529) is 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal.
What is the SMILES notation for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
The canonical SMILES for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal is Cc1ccc(Cl)cc1N1CCN(C(C=O)COCc2ccccc2)CC1.
What is the InChIKey of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
The InChIKey is CPLLLUFUVWNVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2/c1-17-7-8-19(22)13-21(17)24-11-9-23(10-12-24)20(14-25)16-26-15-18-5-3-2-4-6-18/h2-8,13-14,20H,9-12,15-16H2,1H3.
What are the key properties of 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal?
2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal has a molecular weight of 372.90 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-phenylmethoxypropanal is sourced from PubChem (CID 174577529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).