ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium

C20H26FN2O3+ — CID 9268646

IUPACethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccccc1OC
InChIInChI=1S/C20H25FN2O3/c1-5-23(13-15-10-11-18(25-3)16(21)12-15)14(2)20(24)22-17-8-6-7-9-19(17)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyVBYHMADNXNKWIS-AWEZNQCLSA-O
MW361.44 g/mol
LogP2.27
Rot. Bonds8

About ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium (PubChem CID 9268646) has the molecular formula C20H26FN2O3+ and a molecular weight of 361.44 g/mol. Its IUPAC name is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium.

Molecular Properties

Compound Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
PubChem CID9268646
Molecular FormulaC20H26FN2O3+
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nameethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium
SMILESCC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccccc1OC
InChIInChI=1S/C20H25FN2O3/c1-5-23(13-15-10-11-18(25-3)16(21)12-15)14(2)20(24)22-17-8-6-7-9-19(17)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,24)/p+1/t14-/m0/s1
InChIKeyVBYHMADNXNKWIS-AWEZNQCLSA-O
XLogP2.27
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl]azanium
CID 9349371
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9349347
(2S)-2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-N-(2-methoxyphenyl)propanamide
CID 9432375
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-[(4-ethoxy-3-methoxyphenyl)methyl]-methylazanium
CID 9494600
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-[(6-methoxynaphthalen-2-yl)methyl]-methylazanium
CID 9054254
(5-chloro-2-methoxyphenyl)methyl-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]-methylazanium
CID 9136846
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431823
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-(2-methoxycarbonylanilino)-2-oxoethyl]azanium
CID 9349183
N-(2-methoxyphenyl)-2-propylpentanamide
CID 2995533
2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]-N-(2-methoxyphenyl)acetamide
CID 33070046
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261322

Frequently Asked Questions

What is the IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium?
The IUPAC name of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium (CID 9268646) is ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium.
What is the SMILES notation for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium?
The canonical SMILES for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium is CC[NH+](Cc1ccc(OC)c(F)c1)[C@@H](C)C(=O)Nc1ccccc1OC.
What is the InChIKey of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium?
The InChIKey is VBYHMADNXNKWIS-AWEZNQCLSA-O. The full InChI is InChI=1S/C20H25FN2O3/c1-5-23(13-15-10-11-18(25-3)16(21)12-15)14(2)20(24)22-17-8-6-7-9-19(17)26-4/h6-12,14H,5,13H2,1-4H3,(H,22,24)/p+1/t14-/m0/s1.
What are the key properties of ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium?
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium has a molecular weight of 361.44 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]azanium is sourced from PubChem (CID 9268646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).