1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol

C24H26Cl2N2O2 — CID 3458952

IUPAC1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol
SMILESCc1ccc(N2CCN(CC(O)COc3ccc4ccccc4c3Cl)CC2)cc1Cl
InChIInChI=1S/C24H26Cl2N2O2/c1-17-6-8-19(14-22(17)25)28-12-10-27(11-13-28)15-20(29)16-30-23-9-7-18-4-2-3-5-21(18)24(23)26/h2-9,14,20,29H,10-13,15-16H2,1H3
InChIKeyBOTZTPZHUIUQLN-UHFFFAOYSA-N
MW445.39 g/mol
LogP5.02
Rot. Bonds6

About 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol

1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol (PubChem CID 3458952) has the molecular formula C24H26Cl2N2O2 and a molecular weight of 445.39 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol.

Molecular Properties

Compound Name1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol
PubChem CID3458952
Molecular FormulaC24H26Cl2N2O2
Molecular Weight445.39 g/mol
Exact Mass444.14
IUPAC Name1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol
SMILESCc1ccc(N2CCN(CC(O)COc3ccc4ccccc4c3Cl)CC2)cc1Cl
InChIInChI=1S/C24H26Cl2N2O2/c1-17-6-8-19(14-22(17)25)28-12-10-27(11-13-28)15-20(29)16-30-23-9-7-18-4-2-3-5-21(18)24(23)26/h2-9,14,20,29H,10-13,15-16H2,1H3
InChIKeyBOTZTPZHUIUQLN-UHFFFAOYSA-N
XLogP5.02
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-morpholin-4-ylpropan-2-ol
CID 2058887
(2S)-1-(4-chloronaphthalen-1-yl)oxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 8669464
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 2962059
(2R)-1-(1-chloronaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-ium-1-yl)propan-2-ol
CID 7125230
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol;dihydrochloride
CID 45283774
1-(2,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol dichloride
CID 21237602
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 16645513
(2R)-1-(2,4-dimethylphenoxy)-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1325318
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(2,6-dichlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 4024808

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol?
The IUPAC name of 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol (CID 3458952) is 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol.
What is the SMILES notation for 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol?
The canonical SMILES for 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol is Cc1ccc(N2CCN(CC(O)COc3ccc4ccccc4c3Cl)CC2)cc1Cl.
What is the InChIKey of 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol?
The InChIKey is BOTZTPZHUIUQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O2/c1-17-6-8-19(14-22(17)25)28-12-10-27(11-13-28)15-20(29)16-30-23-9-7-18-4-2-3-5-21(18)24(23)26/h2-9,14,20,29H,10-13,15-16H2,1H3.
What are the key properties of 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol?
1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol has a molecular weight of 445.39 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-3-(1-chloronaphthalen-2-yl)oxypropan-2-ol is sourced from PubChem (CID 3458952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).