methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate

C24H33N3O2 — CID 118367462

IUPACmethyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(Cc3ccc(N(C)C)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C24H33N3O2/c1-18-14-26(16-20-8-12-23(13-9-20)25(3)4)15-19(2)27(18)17-21-6-10-22(11-7-21)24(28)29-5/h6-13,18-19H,14-17H2,1-5H3/t18-,19+
InChIKeyVTKMDRUJADXVBE-KDURUIRLSA-N
MW395.55 g/mol
LogP3.63
Rot. Bonds6

About methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate

methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 118367462) has the molecular formula C24H33N3O2 and a molecular weight of 395.55 g/mol. Its IUPAC name is methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
PubChem CID118367462
Molecular FormulaC24H33N3O2
Molecular Weight395.55 g/mol
Exact Mass395.26
IUPAC Namemethyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(Cc3ccc(N(C)C)cc3)C[C@@H]2C)cc1
InChIInChI=1S/C24H33N3O2/c1-18-14-26(16-20-8-12-23(13-9-20)25(3)4)15-19(2)27(18)17-21-6-10-22(11-7-21)24(28)29-5/h6-13,18-19H,14-17H2,1-5H3/t18-,19+
InChIKeyVTKMDRUJADXVBE-KDURUIRLSA-N
XLogP3.63
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.55
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
CID 118367069
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 118367287
methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367010
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate (CID 118367462) is methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2[C@H](C)CN(Cc3ccc(N(C)C)cc3)C[C@@H]2C)cc1.
What is the InChIKey of methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
The InChIKey is VTKMDRUJADXVBE-KDURUIRLSA-N. The full InChI is InChI=1S/C24H33N3O2/c1-18-14-26(16-20-8-12-23(13-9-20)25(3)4)15-19(2)27(18)17-21-6-10-22(11-7-21)24(28)29-5/h6-13,18-19H,14-17H2,1-5H3/t18-,19+.
What are the key properties of methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 395.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).