3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal

C18H27ClN2O2 — CID 87688041

IUPAC3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal
SMILESCCC(CC)N1CCN(C(CC=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-3-16(4-2)20-10-12-21(13-11-20)18(9-14-22)23-17-7-5-15(19)6-8-17/h5-8,14,16,18H,3-4,9-13H2,1-2H3
InChIKeyNMYCDGAXCUYSII-UHFFFAOYSA-N
MW338.88 g/mol
LogP3.44
Rot. Bonds8

About 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal

3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal (PubChem CID 87688041) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal
PubChem CID87688041
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal
SMILESCCC(CC)N1CCN(C(CC=O)Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H27ClN2O2/c1-3-16(4-2)20-10-12-21(13-11-20)18(9-14-22)23-17-7-5-15(19)6-8-17/h5-8,14,16,18H,3-4,9-13H2,1-2H3
InChIKeyNMYCDGAXCUYSII-UHFFFAOYSA-N
XLogP3.44
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chlorophenoxy)propyl 4-pentan-3-ylpiperazine-1-carboxylate
CID 58847384
3-(2,4-dichlorophenoxy)-3-(4-phenoxypiperazin-1-yl)propanal
CID 57406979
1-butan-2-yloxy-4-chlorobenzene
CID 14121698
2-(4-chlorophenoxy)-1-piperidin-1-ylbutan-1-one
CID 53286449
1-chloro-4-(1-chlorobutan-2-yloxy)benzene
CID 70462784
(2S)-2-(4-chlorophenoxy)-1-(4-methylpiperazin-4-ium-1-yl)butan-1-one
CID 9172627
1-(4-chlorophenoxy)propylphosphonic acid
CID 67896199
N-(4-chlorophenyl)-4-(1-hydroxybutan-2-yl)piperazine-1-carboxamide
CID 111519709
1-chloro-4-heptan-4-yloxybenzene
CID 142490419
(2S)-2-(4-chlorophenoxy)-N-(1-methylpiperidin-4-yl)butanamide
CID 27233651
1-[1-[4-(4-chlorophenoxy)phenoxy]ethyl]piperidine
CID 70111550
1,4-bis[1-(4-methoxyphenyl)pentan-3-yl]piperazine
CID 3064083

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal?
The IUPAC name of 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal (CID 87688041) is 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal.
What is the SMILES notation for 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal?
The canonical SMILES for 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal is CCC(CC)N1CCN(C(CC=O)Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal?
The InChIKey is NMYCDGAXCUYSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2/c1-3-16(4-2)20-10-12-21(13-11-20)18(9-14-22)23-17-7-5-15(19)6-8-17/h5-8,14,16,18H,3-4,9-13H2,1-2H3.
What are the key properties of 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal?
3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal has a molecular weight of 338.88 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-3-(4-pentan-3-ylpiperazin-1-yl)propanal is sourced from PubChem (CID 87688041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).