(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one

C30H35ClN2O3 — CID 92770962

IUPAC(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H35ClN2O3/c1-3-28(24-9-5-4-6-10-24)30(34)33-18-16-32(17-19-33)21-29(25-12-14-26(31)15-13-25)36-22-23-8-7-11-27(20-23)35-2/h4-15,20,28-29H,3,16-19,21-22H2,1-2H3/t28-,29-/m0/s1
InChIKeyVPIFPCRDNXSDKQ-VMPREFPWSA-N
MW507.07 g/mol
LogP5.94
Rot. Bonds10

About (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one

(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one (PubChem CID 92770962) has the molecular formula C30H35ClN2O3 and a molecular weight of 507.07 g/mol. Its IUPAC name is (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
PubChem CID92770962
Molecular FormulaC30H35ClN2O3
Molecular Weight507.07 g/mol
Exact Mass506.23
IUPAC Name(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one
SMILESCC[C@H](C(=O)N1CCN(C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1)c1ccccc1
InChIInChI=1S/C30H35ClN2O3/c1-3-28(24-9-5-4-6-10-24)30(34)33-18-16-32(17-19-33)21-29(25-12-14-26(31)15-13-25)36-22-23-8-7-11-27(20-23)35-2/h4-15,20,28-29H,3,16-19,21-22H2,1-2H3/t28-,29-/m0/s1
InChIKeyVPIFPCRDNXSDKQ-VMPREFPWSA-N
XLogP5.94
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one?
The IUPAC name of (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one (CID 92770962) is (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one.
What is the SMILES notation for (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one?
The canonical SMILES for (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one is CC[C@H](C(=O)N1CCN(C[C@H](OCc2cccc(OC)c2)c2ccc(Cl)cc2)CC1)c1ccccc1.
What is the InChIKey of (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one?
The InChIKey is VPIFPCRDNXSDKQ-VMPREFPWSA-N. The full InChI is InChI=1S/C30H35ClN2O3/c1-3-28(24-9-5-4-6-10-24)30(34)33-18-16-32(17-19-33)21-29(25-12-14-26(31)15-13-25)36-22-23-8-7-11-27(20-23)35-2/h4-15,20,28-29H,3,16-19,21-22H2,1-2H3/t28-,29-/m0/s1.
What are the key properties of (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one?
(2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one has a molecular weight of 507.07 g/mol, XLogP of 5.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-2-phenylbutan-1-one is sourced from PubChem (CID 92770962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).