methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate

C22H27N3O3 — CID 118367502

IUPACmethyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(C(=O)Nc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C22H27N3O3/c1-16-13-24(22(27)23-20-7-5-4-6-8-20)14-17(2)25(16)15-18-9-11-19(12-10-18)21(26)28-3/h4-12,16-17H,13-15H2,1-3H3,(H,23,27)/t16-,17+
InChIKeyJKQXQPCDRLKXTA-CALCHBBNSA-N
MW381.48 g/mol
LogP3.60
Rot. Bonds4

About methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate

methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate (PubChem CID 118367502) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
PubChem CID118367502
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Namemethyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2[C@H](C)CN(C(=O)Nc3ccccc3)C[C@@H]2C)cc1
InChIInChI=1S/C22H27N3O3/c1-16-13-24(22(27)23-20-7-5-4-6-8-20)14-17(2)25(16)15-18-9-11-19(12-10-18)21(26)28-3/h4-12,16-17H,13-15H2,1-3H3,(H,23,27)/t16-,17+
InChIKeyJKQXQPCDRLKXTA-CALCHBBNSA-N
XLogP3.60
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
CID 118367030
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
4-(2-methoxyethyl)-3,5-dimethyl-N-phenylpiperazine-1-carboxamide
CID 110290209
methyl 4-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]benzoate
CID 124570084
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135269460
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
(3S,5R)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 118367246
methyl 4-[(4-benzylpiperazine-1-carbonyl)amino]benzoate
CID 47039900
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
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-(3-methylbutyl)piperazin-1-yl]methyl]benzoate
CID 118367069
methyl 4-[[(2R,6S)-4-(4-fluorophenyl)-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367010

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate (CID 118367502) is methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2[C@H](C)CN(C(=O)Nc3ccccc3)C[C@@H]2C)cc1.
What is the InChIKey of methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate?
The InChIKey is JKQXQPCDRLKXTA-CALCHBBNSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-16-13-24(22(27)23-20-7-5-4-6-8-20)14-17(2)25(16)15-18-9-11-19(12-10-18)21(26)28-3/h4-12,16-17H,13-15H2,1-3H3,(H,23,27)/t16-,17+.
What are the key properties of methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate?
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate has a molecular weight of 381.48 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 118367502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).