methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

C22H27IN2O2 — CID 135269460

IUPACmethyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(C)N(Cc3ccccc3I)[C@@H](C)C2)cc1
InChIInChI=1S/C22H27IN2O2/c1-16-12-24(14-18-8-10-19(11-9-18)22(26)27-3)13-17(2)25(16)15-20-6-4-5-7-21(20)23/h4-11,16-17H,12-15H2,1-3H3/t16-,17?/m0/s1
InChIKeyYVNCHYGTZQWDSS-BHWOMJMDSA-N
MW478.37 g/mol
LogP4.17
Rot. Bonds5

About methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate

methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 135269460) has the molecular formula C22H27IN2O2 and a molecular weight of 478.37 g/mol. Its IUPAC name is methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
PubChem CID135269460
Molecular FormulaC22H27IN2O2
Molecular Weight478.37 g/mol
Exact Mass478.11
IUPAC Namemethyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CC(C)N(Cc3ccccc3I)[C@@H](C)C2)cc1
InChIInChI=1S/C22H27IN2O2/c1-16-12-24(14-18-8-10-19(11-9-18)22(26)27-3)13-17(2)25(16)15-20-6-4-5-7-21(20)23/h4-11,16-17H,12-15H2,1-3H3/t16-,17?/m0/s1
InChIKeyYVNCHYGTZQWDSS-BHWOMJMDSA-N
XLogP4.17
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[(3S,5R)-4-[(2-fluorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367045
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,5R)-3,5-dimethyl-4-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperazin-1-yl]methyl]benzoate
CID 118367175
methyl 4-[[(2S,6R)-4-[[4-(dimethylamino)phenyl]methyl]-2,6-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367462
methyl 4-[[(3R,5S)-4-[[2-(3,6-dihydro-2H-pyran-4-yl)phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367219
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
methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
4-[(4-methoxycarbonylphenyl)methyl]-2,6-dimethylpiperazine-1-carboxylic acid
CID 151012323
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
methyl 4-[[(3S,5R)-3,5-dimethyl-4-[(3-pyridin-3-ylphenyl)methyl]piperazin-1-yl]methyl]benzoate
CID 118367287

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate (CID 135269460) is methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CC(C)N(Cc3ccccc3I)[C@@H](C)C2)cc1.
What is the InChIKey of methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
The InChIKey is YVNCHYGTZQWDSS-BHWOMJMDSA-N. The full InChI is InChI=1S/C22H27IN2O2/c1-16-12-24(14-18-8-10-19(11-9-18)22(26)27-3)13-17(2)25(16)15-20-6-4-5-7-21(20)23/h4-11,16-17H,12-15H2,1-3H3/t16-,17?/m0/s1.
What are the key properties of methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 478.37 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3S)-4-[(2-iodophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 135269460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).