1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine

C25H36N2O2 — CID 93000853

IUPAC1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
SMILESCOc1cccc([C@H](CCN2CCN(C)CC2)Oc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C25H36N2O2/c1-19(2)24-10-9-23(17-20(24)3)29-25(21-7-6-8-22(18-21)28-5)11-12-27-15-13-26(4)14-16-27/h6-10,17-19,25H,11-16H2,1-5H3/t25-/m0/s1
InChIKeyWSVBURXQHMVOMG-VWLOTQADSA-N
MW396.58 g/mol
LogP4.88
Rot. Bonds8

About 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine

1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine (PubChem CID 93000853) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
PubChem CID93000853
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
SMILESCOc1cccc([C@H](CCN2CCN(C)CC2)Oc2ccc(C(C)C)c(C)c2)c1
InChIInChI=1S/C25H36N2O2/c1-19(2)24-10-9-23(17-20(24)3)29-25(21-7-6-8-22(18-21)28-5)11-12-27-15-13-26(4)14-16-27/h6-10,17-19,25H,11-16H2,1-5H3/t25-/m0/s1
InChIKeyWSVBURXQHMVOMG-VWLOTQADSA-N
XLogP4.88
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 46071688
4-[3-(3-methoxyphenoxy)-3-phenylpropyl]morpholine
CID 3074452
1-(4-fluorophenyl)-4-[3-(3-methoxyphenyl)-3-phenoxypropyl]piperazine
CID 42867847
4-[3-(1,3-benzodioxol-5-yloxy)-3-(3-methoxyphenyl)propyl]morpholine
CID 42867823
1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 42867979
1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 42867935
1-[(3R)-3-(2-fluorophenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-(2-methoxyphenyl)piperazine
CID 93000836
1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
CID 92998656
1-[chloro-(3-propan-2-yloxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63430154
1-methyl-4-[2-(3-propan-2-ylphenoxy)ethyl]piperazine
CID 59135331
1-(2-methoxyphenyl)-4-[3-(3-methyl-5-propan-2-ylphenoxy)-3-phenylpropyl]piperazine
CID 46068807
3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
CID 82036988

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine?
The IUPAC name of 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine (CID 93000853) is 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine?
The canonical SMILES for 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine is COc1cccc([C@H](CCN2CCN(C)CC2)Oc2ccc(C(C)C)c(C)c2)c1.
What is the InChIKey of 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine?
The InChIKey is WSVBURXQHMVOMG-VWLOTQADSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-19(2)24-10-9-23(17-20(24)3)29-25(21-7-6-8-22(18-21)28-5)11-12-27-15-13-26(4)14-16-27/h6-10,17-19,25H,11-16H2,1-5H3/t25-/m0/s1.
What are the key properties of 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine?
1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine has a molecular weight of 396.58 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine is sourced from PubChem (CID 93000853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).