N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide

C22H28ClN3O3 — CID 2962059

IUPACN-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3/c1-16-3-6-19(13-22(16)23)26-11-9-25(10-12-26)14-20(28)15-29-21-7-4-18(5-8-21)24-17(2)27/h3-8,13,20,28H,9-12,14-15H2,1-2H3,(H,24,27)
InChIKeyLRCCOUAEYZWLSU-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.17
Rot. Bonds7

About N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide

N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 2962059) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID2962059
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C22H28ClN3O3/c1-16-3-6-19(13-22(16)23)26-11-9-25(10-12-26)14-20(28)15-29-21-7-4-18(5-8-21)24-17(2)27/h3-8,13,20,28H,9-12,14-15H2,1-2H3,(H,24,27)
InChIKeyLRCCOUAEYZWLSU-UHFFFAOYSA-N
XLogP3.17
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]urea
CID 67250924
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
N-[4-[2-hydroxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]phenyl]acetamide
CID 18559038
N-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]acetamide chloride
CID 46863837
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214
ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504728
ethyl 4-[3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate;hydrochloride
CID 44891568
N-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]acetamide
CID 2962057
[4-[2-hydroxy-3-[4-(4-hydroxyphenyl)piperazin-1-yl]propoxy]phenyl]urea
CID 67249537
N-[4-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 55680044
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
N-[4-[3-[4-(3,4-difluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]methanesulfonamide
CID 67025968

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide (CID 2962059) is N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide is CC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccc(C)c(Cl)c3)CC2)cc1.
What is the InChIKey of N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is LRCCOUAEYZWLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-16-3-6-19(13-22(16)23)26-11-9-25(10-12-26)14-20(28)15-29-21-7-4-18(5-8-21)24-17(2)27/h3-8,13,20,28H,9-12,14-15H2,1-2H3,(H,24,27).
What are the key properties of N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 417.94 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 2962059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).