2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone

C23H31IN2OSi — CID 158635751

IUPAC2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)cc2[SiH](C)C)cc1I
InChIInChI=1S/C23H31IN2OSi/c1-17-5-7-19(14-21(17)24)22(27)15-20-8-6-18(13-23(20)28(3)4)16-26-11-9-25(2)10-12-26/h5-8,13-14,28H,9-12,15-16H2,1-4H3
InChIKeyGRZGPNIJKPPVAP-UHFFFAOYSA-N
MW506.50 g/mol
LogP3.47
Rot. Bonds6

About 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone

2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone (PubChem CID 158635751) has the molecular formula C23H31IN2OSi and a molecular weight of 506.50 g/mol. Its IUPAC name is 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone
PubChem CID158635751
Molecular FormulaC23H31IN2OSi
Molecular Weight506.50 g/mol
Exact Mass506.13
IUPAC Name2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)cc2[SiH](C)C)cc1I
InChIInChI=1S/C23H31IN2OSi/c1-17-5-7-19(14-21(17)24)22(27)15-20-8-6-18(13-23(20)28(3)4)16-26-11-9-25(2)10-12-26/h5-8,13-14,28H,9-12,15-16H2,1-4H3
InChIKeyGRZGPNIJKPPVAP-UHFFFAOYSA-N
XLogP3.47
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-iodo-4-methylphenyl)-3-methyl-4-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 129061283
3-iodo-4-[(4-methylpiperazin-1-yl)methyl]benzoyl chloride
CID 23073542
ethane;4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 143662062
1-[(3,4-dimethylphenyl)methyl]-4-methylpiperazine
CID 71214328
2-(3-amino-4-methylphenyl)-1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 160715227
N,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzamide
CID 67106005
ethane;1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 142962243
3-bromoimidazo[1,5-a]pyridine;1-(3-ethynyl-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;ethynyl(trimethyl)silane;1-[3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-(3-iodo-4-methylphenyl)-2-[4-[(4-methylpiperazin-1-yl)methyl]-2-(trifluoromethyl)phenyl]ethanone
CID 163905617
2-methyl-5-[2-(4-methylpiperazin-1-yl)acetyl]benzoic acid
CID 82052175
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
(4-fluorophenyl)-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanone
CID 24724574
1-[(4-ethyl-3-propylphenyl)methyl]-4-methylpiperazine
CID 134548287

Frequently Asked Questions

What is the IUPAC name of 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone?
The IUPAC name of 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone (CID 158635751) is 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone.
What is the SMILES notation for 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone?
The canonical SMILES for 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone is Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)cc2[SiH](C)C)cc1I.
What is the InChIKey of 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone?
The InChIKey is GRZGPNIJKPPVAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31IN2OSi/c1-17-5-7-19(14-21(17)24)22(27)15-20-8-6-18(13-23(20)28(3)4)16-26-11-9-25(2)10-12-26/h5-8,13-14,28H,9-12,15-16H2,1-4H3.
What are the key properties of 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone?
2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone has a molecular weight of 506.50 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-dimethylsilyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(3-iodo-4-methylphenyl)ethanone is sourced from PubChem (CID 158635751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).