[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

C18H21ClFN2O2+ — CID 9431823

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1F
InChIInChI=1S/C18H20ClFN2O2/c1-12(18(23)21-15-6-4-5-14(19)10-15)22(2)11-13-7-8-17(24-3)16(20)9-13/h4-10,12H,11H2,1-3H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyORTVAUFQEGPNDM-LBPRGKRZSA-O
MW351.83 g/mol
LogP2.53
Rot. Bonds6

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (PubChem CID 9431823) has the molecular formula C18H21ClFN2O2+ and a molecular weight of 351.83 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
PubChem CID9431823
Molecular FormulaC18H21ClFN2O2+
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1F
InChIInChI=1S/C18H20ClFN2O2/c1-12(18(23)21-15-6-4-5-14(19)10-15)22(2)11-13-7-8-17(24-3)16(20)9-13/h4-10,12H,11H2,1-3H3,(H,21,23)/p+1/t12-/m0/s1
InChIKeyORTVAUFQEGPNDM-LBPRGKRZSA-O
XLogP2.53
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 7831679
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251362
(3-fluoro-4-methoxyphenyl)methyl-methyl-[(2S)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl]azanium
CID 9432269
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-methyl-(naphthalen-2-ylmethyl)azanium
CID 9261322
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 9104739
(3-fluoro-4-methoxyphenyl)methyl-[(2R)-1-(2-methoxy-4-nitroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9432359
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-methylazanium
CID 7928209
N-[3-[[[2-(3-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33015490
[(2R)-1-(3-methoxyanilino)-1-oxopropan-2-yl]-methyl-[(4-methylsulfanylphenyl)methyl]azanium
CID 9198880
benzyl-[(2R)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274685
benzyl-[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-methylazanium
CID 9274622
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl]azanium
CID 9349347

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (CID 9431823) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is COc1ccc(C[NH+](C)[C@@H](C)C(=O)Nc2cccc(Cl)c2)cc1F.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is ORTVAUFQEGPNDM-LBPRGKRZSA-O. The full InChI is InChI=1S/C18H20ClFN2O2/c1-12(18(23)21-15-6-4-5-14(19)10-15)22(2)11-13-7-8-17(24-3)16(20)9-13/h4-10,12H,11H2,1-3H3,(H,21,23)/p+1/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 351.83 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9431823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).