4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde

C26H31ClN2O — CID 91118740

IUPAC4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCCCC3)CC2)cc1
InChIInChI=1S/C26H31ClN2O/c27-24-11-9-22(10-12-24)26-6-4-2-1-3-5-23(26)19-28-15-17-29(18-16-28)25-13-7-21(20-30)8-14-25/h7-14,20H,1-6,15-19H2
InChIKeyIZDDACJEBMHUMO-UHFFFAOYSA-N
MW423.00 g/mol
LogP6.08
Rot. Bonds5

About 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde

4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde (PubChem CID 91118740) has the molecular formula C26H31ClN2O and a molecular weight of 423.00 g/mol. Its IUPAC name is 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde
PubChem CID91118740
Molecular FormulaC26H31ClN2O
Molecular Weight423.00 g/mol
Exact Mass422.21
IUPAC Name4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCCCC3)CC2)cc1
InChIInChI=1S/C26H31ClN2O/c27-24-11-9-22(10-12-24)26-6-4-2-1-3-5-23(26)19-28-15-17-29(18-16-28)25-13-7-21(20-30)8-14-25/h7-14,20H,1-6,15-19H2
InChIKeyIZDDACJEBMHUMO-UHFFFAOYSA-N
XLogP6.08
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.00
LogP ≤ 56.08
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-[4-[[(1Z)-2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzoate
CID 25140338
N-(3-bromophenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]benzamide
CID 46842583
4-[[4,7,10-tris[(4-formylphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzaldehyde
CID 154202644
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzenesulfinate
CID 166818013
4-[4-(3-chloropropyl)piperazin-1-yl]benzaldehyde
CID 86084616
ethyl 4-[4-[[2-(4-chlorophenyl)cyclohexen-1-yl]methyl]piperazin-1-yl]-2-(1H-indol-4-yloxy)benzoate
CID 67227283
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]phenol
CID 36839442
4-(4-chlorophenyl)-5-[[4-(4-ethoxycarbonylphenyl)piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
CID 155047586
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 135157296
ethyl 4-[4-[[2-(4-chlorophenyl)-5-(hydroxymethyl)-5-methylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 154679004
4-[4-[[2-[2-(aminomethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzaldehyde
CID 175246482

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde?
The IUPAC name of 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde (CID 91118740) is 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde?
The canonical SMILES for 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde is O=Cc1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CCCCCC3)CC2)cc1.
What is the InChIKey of 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde?
The InChIKey is IZDDACJEBMHUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2O/c27-24-11-9-22(10-12-24)26-6-4-2-1-3-5-23(26)19-28-15-17-29(18-16-28)25-13-7-21(20-30)8-14-25/h7-14,20H,1-6,15-19H2.
What are the key properties of 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde?
4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde has a molecular weight of 423.00 g/mol, XLogP of 6.08, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(4-chlorophenyl)cycloocten-1-yl]methyl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 91118740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).