[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium

C18H22ClN2O2+ — CID 8514524

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
SMILESC[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+](C)CCOc1ccccc1
InChIInChI=1S/C18H21ClN2O2/c1-14(18(22)20-16-8-6-7-15(19)13-16)21(2)11-12-23-17-9-4-3-5-10-17/h3-10,13-14H,11-12H2,1-2H3,(H,20,22)/p+1/t14-/m0/s1
InChIKeyVEGDHYDPQNEDPO-AWEZNQCLSA-O
MW333.84 g/mol
LogP2.26
Rot. Bonds7

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium (PubChem CID 8514524) has the molecular formula C18H22ClN2O2+ and a molecular weight of 333.84 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
PubChem CID8514524
Molecular FormulaC18H22ClN2O2+
Molecular Weight333.84 g/mol
Exact Mass333.14
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
SMILESC[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+](C)CCOc1ccccc1
InChIInChI=1S/C18H21ClN2O2/c1-14(18(22)20-16-8-6-7-15(19)13-16)21(2)11-12-23-17-9-4-3-5-10-17/h3-10,13-14H,11-12H2,1-2H3,(H,20,22)/p+1/t14-/m0/s1
InChIKeyVEGDHYDPQNEDPO-AWEZNQCLSA-O
XLogP2.26
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl-[(2S)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl]-(2-phenoxyethyl)azanium
CID 9356832
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium
CID 8514643
(2S)-N-(3-chlorophenyl)-3-methyl-2-[(2-phenoxyacetyl)amino]butanamide
CID 9042312
(2R)-2-(3-chlorophenoxy)-N-(3-chlorophenyl)propanamide
CID 966245
(2S)-N-(3-chlorophenyl)-2-(4-phenylmethoxyphenoxy)propanamide
CID 7916093
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[2-(cyclopropylamino)-2-oxoethyl]-methylazanium
CID 8908981
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(2-chloro-6-fluorophenyl)methyl]-methylazanium
CID 7831679
(2S)-2-anilino-N-(3-chlorophenyl)propanamide
CID 7928382
1-(3-chlorophenyl)-3-(1-phenoxypropan-2-yl)thiourea
CID 133217062
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl]-[(3-chlorophenyl)methyl]-methylazanium
CID 9251362
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431823

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium (CID 8514524) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium is C[C@@H](C(=O)Nc1cccc(Cl)c1)[NH+](C)CCOc1ccccc1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
The InChIKey is VEGDHYDPQNEDPO-AWEZNQCLSA-O. The full InChI is InChI=1S/C18H21ClN2O2/c1-14(18(22)20-16-8-6-7-15(19)13-16)21(2)11-12-23-17-9-4-3-5-10-17/h3-10,13-14H,11-12H2,1-2H3,(H,20,22)/p+1/t14-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl]-methyl-(2-phenoxyethyl)azanium has a molecular weight of 333.84 g/mol, XLogP of 2.26, 7 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]-methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 8514524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).