2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium

C21H28FN2O3+ — CID 9461404

IUPAC2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H27FN2O3/c1-15(21(25)23-14-17-5-8-18(22)9-6-17)24(2)12-11-16-7-10-19(26-3)20(13-16)27-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,25)/p+1/t15-/m0/s1
InChIKeySMQDUMDSARDASW-HNNXBMFYSA-O
MW375.46 g/mol
LogP1.61
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium

2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium (PubChem CID 9461404) has the molecular formula C21H28FN2O3+ and a molecular weight of 375.46 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
PubChem CID9461404
Molecular FormulaC21H28FN2O3+
Molecular Weight375.46 g/mol
Exact Mass375.21
IUPAC Name2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
SMILESCOc1ccc(CC[NH+](C)[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C21H27FN2O3/c1-15(21(25)23-14-17-5-8-18(22)9-6-17)24(2)12-11-16-7-10-19(26-3)20(13-16)27-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,25)/p+1/t15-/m0/s1
InChIKeySMQDUMDSARDASW-HNNXBMFYSA-O
XLogP1.61
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9321879
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 8681786
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-methylazanium
CID 9036100
N'-[(3,4-dimethoxyphenyl)methyl]-N-[(4-fluorophenyl)methyl]oxamide
CID 108984925
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461396
2-(3,4-dimethoxyphenyl)ethyl-[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9461299
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-fluorophenyl)methylcarbamoylamino]pentanamide
CID 24606174
[(2R)-1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]-[2-(3,4-dimethoxyphenyl)ethyl]-methylazanium
CID 9461329
(5-bromo-2-methoxyphenyl)methyl-[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl]-methylazanium
CID 8810489
2-(3,4-dimethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 7336900
(2S)-N-[(3,4-dimethoxyphenyl)methyl]-2-methylsulfonylpropanamide
CID 94025525

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium?
The IUPAC name of 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium (CID 9461404) is 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium is COc1ccc(CC[NH+](C)[C@@H](C)C(=O)NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium?
The InChIKey is SMQDUMDSARDASW-HNNXBMFYSA-O. The full InChI is InChI=1S/C21H27FN2O3/c1-15(21(25)23-14-17-5-8-18(22)9-6-17)24(2)12-11-16-7-10-19(26-3)20(13-16)27-4/h5-10,13,15H,11-12,14H2,1-4H3,(H,23,25)/p+1/t15-/m0/s1.
What are the key properties of 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium?
2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium has a molecular weight of 375.46 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)ethyl-[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-methylazanium is sourced from PubChem (CID 9461404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).