1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine

C20H23ClN2O2 — CID 174594171

IUPAC1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine
SMILESCC1OC1COc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O2/c1-15-20(25-15)14-24-19-8-6-18(7-9-19)23-12-10-22(11-13-23)17-4-2-16(21)3-5-17/h2-9,15,20H,10-14H2,1H3
InChIKeyALRAFTSGMWAYRR-UHFFFAOYSA-N
MW358.87 g/mol
LogP3.83
Rot. Bonds5

About 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine

1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine (PubChem CID 174594171) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine
PubChem CID174594171
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine
SMILESCC1OC1COc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C20H23ClN2O2/c1-15-20(25-15)14-24-19-8-6-18(7-9-19)23-12-10-22(11-13-23)17-4-2-16(21)3-5-17/h2-9,15,20H,10-14H2,1H3
InChIKeyALRAFTSGMWAYRR-UHFFFAOYSA-N
XLogP3.83
TPSA28.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.87
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine?
The IUPAC name of 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine (CID 174594171) is 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine.
What is the SMILES notation for 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine?
The canonical SMILES for 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine is CC1OC1COc1ccc(N2CCN(c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine?
The InChIKey is ALRAFTSGMWAYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-15-20(25-15)14-24-19-8-6-18(7-9-19)23-12-10-22(11-13-23)17-4-2-16(21)3-5-17/h2-9,15,20H,10-14H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine?
1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine has a molecular weight of 358.87 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-[4-[(3-methyloxiran-2-yl)methoxy]phenyl]piperazine is sourced from PubChem (CID 174594171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).