2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone

C23H36BrN3O3 — CID 30627665

IUPAC2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESCCOc1cc(CN2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc(Br)c1OC
InChIInChI=1S/C23H36BrN3O3/c1-5-30-21-12-19(11-20(24)23(21)29-4)15-25-6-8-26(9-7-25)16-22(28)27-13-17(2)10-18(3)14-27/h11-12,17-18H,5-10,13-16H2,1-4H3/t17-,18+
InChIKeyXXVKSNXITHCHJP-HDICACEKSA-N
MW482.46 g/mol
LogP3.48
Rot. Bonds7

About 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone

2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone (PubChem CID 30627665) has the molecular formula C23H36BrN3O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
PubChem CID30627665
Molecular FormulaC23H36BrN3O3
Molecular Weight482.46 g/mol
Exact Mass481.19
IUPAC Name2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone
SMILESCCOc1cc(CN2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc(Br)c1OC
InChIInChI=1S/C23H36BrN3O3/c1-5-30-21-12-19(11-20(24)23(21)29-4)15-25-6-8-26(9-7-25)16-22(28)27-13-17(2)10-18(3)14-27/h11-12,17-18H,5-10,13-16H2,1-4H3/t17-,18+
InChIKeyXXVKSNXITHCHJP-HDICACEKSA-N
XLogP3.48
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-[(3-bromo-5-ethoxy-4-propoxyphenyl)methyl]azetidine-3-carboxylic acid
CID 122046862
3-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110535252
2-[2-bromo-6-ethoxy-4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenoxy]-N,N-dimethylacetamide
CID 75402075
N-[(4-bromophenyl)methyl]-2-[4-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]piperazin-1-yl]-N-methylacetamide
CID 30960478
1-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-4-methylpyrrolidin-3-amine;hydrochloride
CID 120909053
[1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 651427
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-bromo-5-ethoxy-4-methoxyphenyl)methanone
CID 25489180
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethanone
CID 51926336
2-chloro-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 10759766
1-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 65056254
5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535
4-[3-(3-bromo-5-ethoxy-4-methoxyphenyl)propyl]morpholine
CID 170870300

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone (CID 30627665) is 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone is CCOc1cc(CN2CCN(CC(=O)N3C[C@H](C)C[C@H](C)C3)CC2)cc(Br)c1OC.
What is the InChIKey of 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
The InChIKey is XXVKSNXITHCHJP-HDICACEKSA-N. The full InChI is InChI=1S/C23H36BrN3O3/c1-5-30-21-12-19(11-20(24)23(21)29-4)15-25-6-8-26(9-7-25)16-22(28)27-13-17(2)10-18(3)14-27/h11-12,17-18H,5-10,13-16H2,1-4H3/t17-,18+.
What are the key properties of 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone?
2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone has a molecular weight of 482.46 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 30627665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).