1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine

C23H31ClN2O — CID 42867979

IUPAC1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine
SMILESCC(C)c1ccccc1OC(CCN1CCN(C)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H31ClN2O/c1-18(2)21-9-4-5-10-23(21)27-22(19-7-6-8-20(24)17-19)11-12-26-15-13-25(3)14-16-26/h4-10,17-18,22H,11-16H2,1-3H3
InChIKeyVGPSQRWTBPSPAX-UHFFFAOYSA-N
MW386.97 g/mol
LogP5.22
Rot. Bonds7

About 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine

1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine (PubChem CID 42867979) has the molecular formula C23H31ClN2O and a molecular weight of 386.97 g/mol. Its IUPAC name is 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine
PubChem CID42867979
Molecular FormulaC23H31ClN2O
Molecular Weight386.97 g/mol
Exact Mass386.21
IUPAC Name1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine
SMILESCC(C)c1ccccc1OC(CCN1CCN(C)CC1)c1cccc(Cl)c1
InChIInChI=1S/C23H31ClN2O/c1-18(2)21-9-4-5-10-23(21)27-22(19-7-6-8-20(24)17-19)11-12-26-15-13-25(3)14-16-26/h4-10,17-18,22H,11-16H2,1-3H3
InChIKeyVGPSQRWTBPSPAX-UHFFFAOYSA-N
XLogP5.22
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.97
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-[3-(3-chlorophenyl)-3-(2-methoxy-4-methylphenoxy)propyl]piperazine
CID 46068930
1-benzyl-4-[(3R)-3-(3-chlorophenyl)-3-(4-methoxyphenoxy)propyl]piperazine
CID 92998656
1-[3-(3-chlorophenoxy)-3-phenylpropyl]piperidine
CID 71384087
1-[3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 46071688
1-[(3S)-3-(3-methoxyphenyl)-3-(3-methyl-4-propan-2-ylphenoxy)propyl]-4-methylpiperazine
CID 93000853
1-[3-(4-chlorophenoxy)-3-[3-(trifluoromethyl)phenyl]propyl]-4-methylpiperazine
CID 42867935
1-methyl-4-[(3S)-3-phenyl-3-(2-phenylmethoxyphenoxy)propyl]piperazine
CID 1049225
1-(3-chlorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 62628874
1-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]ethanamine
CID 54861037
[1-(3-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281133
2-(3-chlorophenyl)-3-(4-methylpiperazin-1-yl)propanoic acid
CID 117243308
4-chloro-2-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
CID 82037680

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine?
The IUPAC name of 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine (CID 42867979) is 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine.
What is the SMILES notation for 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine?
The canonical SMILES for 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine is CC(C)c1ccccc1OC(CCN1CCN(C)CC1)c1cccc(Cl)c1.
What is the InChIKey of 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine?
The InChIKey is VGPSQRWTBPSPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O/c1-18(2)21-9-4-5-10-23(21)27-22(19-7-6-8-20(24)17-19)11-12-26-15-13-25(3)14-16-26/h4-10,17-18,22H,11-16H2,1-3H3.
What are the key properties of 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine?
1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine has a molecular weight of 386.97 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chlorophenyl)-3-(2-propan-2-ylphenoxy)propyl]-4-methylpiperazine is sourced from PubChem (CID 42867979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).