N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide

C22H28ClN3O3 — CID 98340125

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
SMILESCOc1cc(NC(=O)CN2CCN(c3ccc(C)cc3)[C@H](C)C2)c(OC)cc1Cl
InChIInChI=1S/C22H28ClN3O3/c1-15-5-7-17(8-6-15)26-10-9-25(13-16(26)2)14-22(27)24-19-12-20(28-3)18(23)11-21(19)29-4/h5-8,11-12,16H,9-10,13-14H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyXGCKBXJOWLLYNT-MRXNPFEDSA-N
MW417.94 g/mol
LogP3.81
Rot. Bonds6

About N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide

N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide (PubChem CID 98340125) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
PubChem CID98340125
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
SMILESCOc1cc(NC(=O)CN2CCN(c3ccc(C)cc3)[C@H](C)C2)c(OC)cc1Cl
InChIInChI=1S/C22H28ClN3O3/c1-15-5-7-17(8-6-15)26-10-9-25(13-16(26)2)14-22(27)24-19-12-20(28-3)18(23)11-21(19)29-4/h5-8,11-12,16H,9-10,13-14H2,1-4H3,(H,24,27)/t16-/m1/s1
InChIKeyXGCKBXJOWLLYNT-MRXNPFEDSA-N
XLogP3.81
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dimethoxyphenyl)-2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 17376696
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]acetamide
CID 17378547
2-(azepan-1-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 6469154
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 22195344
N-(3-acetylphenyl)-2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 22199681
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]acetamide
CID 22195930
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-cyclopentylpiperazin-1-yl)acetamide
CID 34424370
N-cyclohexyl-2-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide
CID 17376689
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetamide
CID 24617573
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]acetamide
CID 24566664
N-(4-chloro-2,5-dimethoxyphenyl)-2-[4-(furan-2-ylmethyl)piperazin-1-yl]acetamide
CID 6469434
(3R)-N-(2,5-dimethoxyphenyl)-3-methyl-4-(4-methylphenyl)piperazine-1-carboxamide
CID 2211440

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide (CID 98340125) is N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide is COc1cc(NC(=O)CN2CCN(c3ccc(C)cc3)[C@H](C)C2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide?
The InChIKey is XGCKBXJOWLLYNT-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-15-5-7-17(8-6-15)26-10-9-25(13-16(26)2)14-22(27)24-19-12-20(28-3)18(23)11-21(19)29-4/h5-8,11-12,16H,9-10,13-14H2,1-4H3,(H,24,27)/t16-/m1/s1.
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide has a molecular weight of 417.94 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3R)-3-methyl-4-(4-methylphenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 98340125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).