2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide

C19H22BrFN2O2 — CID 9001809

IUPAC2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NCC(=O)NCCc2ccccc2F)cc1Br
InChIInChI=1S/C19H22BrFN2O2/c1-13(15-7-8-18(25-2)16(20)11-15)23-12-19(24)22-10-9-14-5-3-4-6-17(14)21/h3-8,11,13,23H,9-10,12H2,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyORQZBLLFJXDCKP-ZDUSSCGKSA-N
MW409.30 g/mol
LogP3.61
Rot. Bonds8

About 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide

2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide (PubChem CID 9001809) has the molecular formula C19H22BrFN2O2 and a molecular weight of 409.30 g/mol. Its IUPAC name is 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide
PubChem CID9001809
Molecular FormulaC19H22BrFN2O2
Molecular Weight409.30 g/mol
Exact Mass408.08
IUPAC Name2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide
SMILESCOc1ccc([C@H](C)NCC(=O)NCCc2ccccc2F)cc1Br
InChIInChI=1S/C19H22BrFN2O2/c1-13(15-7-8-18(25-2)16(20)11-15)23-12-19(24)22-10-9-14-5-3-4-6-17(14)21/h3-8,11,13,23H,9-10,12H2,1-2H3,(H,22,24)/t13-/m0/s1
InChIKeyORQZBLLFJXDCKP-ZDUSSCGKSA-N
XLogP3.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-N-[(2-fluorophenyl)methyl]ethanamine
CID 43230865
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(2-bromophenyl)acetamide
CID 112797136
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(2-phenylphenyl)acetamide
CID 112797150
2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9001281
2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-(3,4-dimethylphenyl)acetamide
CID 9001008
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(3,5-dimethylphenyl)acetamide
CID 112797123
2-[2-(2-fluorophenyl)ethylamino]-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 109000124
2-[1-(3-bromo-4-methoxyphenyl)ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 84897745
N-[2-(2-fluorophenyl)ethyl]-2-[[(1S)-1-(4-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 9134154
2-[[(1R)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[[(2S)-butan-2-yl]carbamoyl]acetamide
CID 9001571
2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-N-(2-phenylpropyl)acetamide
CID 47011194
N-[2-(3-bromo-4-methoxyphenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 115158303

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide?
The IUPAC name of 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide (CID 9001809) is 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide.
What is the SMILES notation for 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide?
The canonical SMILES for 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide is COc1ccc([C@H](C)NCC(=O)NCCc2ccccc2F)cc1Br.
What is the InChIKey of 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide?
The InChIKey is ORQZBLLFJXDCKP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22BrFN2O2/c1-13(15-7-8-18(25-2)16(20)11-15)23-12-19(24)22-10-9-14-5-3-4-6-17(14)21/h3-8,11,13,23H,9-10,12H2,1-2H3,(H,22,24)/t13-/m0/s1.
What are the key properties of 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide?
2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide has a molecular weight of 409.30 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]amino]-N-[2-(2-fluorophenyl)ethyl]acetamide is sourced from PubChem (CID 9001809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).