1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one

C26H27ClN2O2 — CID 2933143

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27ClN2O2/c1-20(31-24-14-8-13-23(27)19-24)26(30)29-17-15-28(16-18-29)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,25H,15-18H2,1H3
InChIKeyRVWUIVWGMZDYKA-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.04
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one

1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one (PubChem CID 2933143) has the molecular formula C26H27ClN2O2 and a molecular weight of 434.97 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
PubChem CID2933143
Molecular FormulaC26H27ClN2O2
Molecular Weight434.97 g/mol
Exact Mass434.18
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
SMILESCC(Oc1cccc(Cl)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27ClN2O2/c1-20(31-24-14-8-13-23(27)19-24)26(30)29-17-15-28(16-18-29)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,25H,15-18H2,1H3
InChIKeyRVWUIVWGMZDYKA-UHFFFAOYSA-N
XLogP5.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one (CID 2933143) is 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one is CC(Oc1cccc(Cl)c1)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one?
The InChIKey is RVWUIVWGMZDYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O2/c1-20(31-24-14-8-13-23(27)19-24)26(30)29-17-15-28(16-18-29)25(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,19-20,25H,15-18H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one has a molecular weight of 434.97 g/mol, XLogP of 5.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one is sourced from PubChem (CID 2933143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).