1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol

C21H27ClN2O3 — CID 4729498

IUPAC1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H27ClN2O3/c1-26-20-3-2-4-21(13-20)27-16-19(25)15-24-11-9-23(10-12-24)14-17-5-7-18(22)8-6-17/h2-8,13,19,25H,9-12,14-16H2,1H3
InChIKeyIEBBGKVGFVJBHA-UHFFFAOYSA-N
MW390.91 g/mol
LogP2.91
Rot. Bonds8

About 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol

1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol (PubChem CID 4729498) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
PubChem CID4729498
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Name1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol
SMILESCOc1cccc(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1
InChIInChI=1S/C21H27ClN2O3/c1-26-20-3-2-4-21(13-20)27-16-19(25)15-24-11-9-23(10-12-24)14-17-5-7-18(22)8-6-17/h2-8,13,19,25H,9-12,14-16H2,1H3
InChIKeyIEBBGKVGFVJBHA-UHFFFAOYSA-N
XLogP2.91
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 9498868
1-(4-chlorophenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3747847
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[4-[3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 71960280
(2R)-1-(4-ethylpiperazin-1-yl)-3-(3-methoxyphenoxy)propan-2-ol
CID 737489
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 30630017
1-(3-methoxyphenoxy)-3-pyrrolidin-1-ylpropan-2-ol;hydrochloride
CID 2892284
1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 4729532
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
1-(3-methoxyphenoxy)-3-morpholin-4-ylpropan-2-ol;hydrochloride
CID 2770236
1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 55466655
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol?
The IUPAC name of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol (CID 4729498) is 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol?
The canonical SMILES for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol is COc1cccc(OCC(O)CN2CCN(Cc3ccc(Cl)cc3)CC2)c1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol?
The InChIKey is IEBBGKVGFVJBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O3/c1-26-20-3-2-4-21(13-20)27-16-19(25)15-24-11-9-23(10-12-24)14-17-5-7-18(22)8-6-17/h2-8,13,19,25H,9-12,14-16H2,1H3.
What are the key properties of 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol?
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol has a molecular weight of 390.91 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3-methoxyphenoxy)propan-2-ol is sourced from PubChem (CID 4729498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).