N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide

C22H28ClN3O3 — CID 58329065

IUPACN-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C22H28ClN3O3/c1-16-13-26(20-7-3-18(23)4-8-20)12-11-25(16)14-21(28)15-29-22-9-5-19(6-10-22)24-17(2)27/h3-10,16,21,28H,11-15H2,1-2H3,(H,24,27)/t16-,21-/m0/s1
InChIKeyPJBWYYZQKXJJFF-KKSFZXQISA-N
MW417.94 g/mol
LogP3.25
Rot. Bonds7

About N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide

N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide (PubChem CID 58329065) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
PubChem CID58329065
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
SMILESCC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C22H28ClN3O3/c1-16-13-26(20-7-3-18(23)4-8-20)12-11-25(16)14-21(28)15-29-22-9-5-19(6-10-22)24-17(2)27/h3-10,16,21,28H,11-15H2,1-2H3,(H,24,27)/t16-,21-/m0/s1
InChIKeyPJBWYYZQKXJJFF-KKSFZXQISA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 58328832
N-[4-[3-[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 2962059
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol
CID 44589186
N-[4-[2-hydroxy-3-(4-methylpiperidin-1-yl)propoxy]phenyl]acetamide
CID 2962057
N-[4-[(2S)-3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 51422964
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-[(2S)-2-hydroxy-3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]acetamide
CID 51422944
N-[4-[2-hydroxy-3-(2-phenylpyrrolidin-1-yl)propoxy]phenyl]acetamide
CID 55680120
N-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]acetamide chloride
CID 46863837
1-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpiperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 43001374
[4-[3-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenyl]urea
CID 67250924
ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504728

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The IUPAC name of N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide (CID 58329065) is N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide.
What is the SMILES notation for N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The canonical SMILES for N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide is CC(=O)Nc1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C[C@@H]2C)cc1.
What is the InChIKey of N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
The InChIKey is PJBWYYZQKXJJFF-KKSFZXQISA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-16-13-26(20-7-3-18(23)4-8-20)12-11-25(16)14-21(28)15-29-22-9-5-19(6-10-22)24-17(2)27/h3-10,16,21,28H,11-15H2,1-2H3,(H,24,27)/t16-,21-/m0/s1.
What are the key properties of N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide?
N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide has a molecular weight of 417.94 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide is sourced from PubChem (CID 58329065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).