(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide

C18H17ClN2O3 — CID 59140709

IUPAC(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([15N+]#[13C-])c(Cl)c2)cc1
InChIInChI=1S/C18H17ClN2O3/c1-12-4-7-14(8-5-12)24-11-18(2,23)17(22)21-13-6-9-16(20-3)15(19)10-13/h4-10,23H,11H2,1-2H3,(H,21,22)/t18-/m0/s1/i3+1,20+1
InChIKeyVRZQBROSEQWCIN-JISIRLQNSA-N
MW346.78 g/mol
LogP3.97
Rot. Bonds5

About (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide

(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide (PubChem CID 59140709) has the molecular formula C18H17ClN2O3 and a molecular weight of 346.78 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
PubChem CID59140709
Molecular FormulaC18H17ClN2O3
Molecular Weight346.78 g/mol
Exact Mass346.09
IUPAC Name(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([15N+]#[13C-])c(Cl)c2)cc1
InChIInChI=1S/C18H17ClN2O3/c1-12-4-7-14(8-5-12)24-11-18(2,23)17(22)21-13-6-9-16(20-3)15(19)10-13/h4-10,23H,11H2,1-2H3,(H,21,22)/t18-/m0/s1/i3+1,20+1
InChIKeyVRZQBROSEQWCIN-JISIRLQNSA-N
XLogP3.97
TPSA62.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.78
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;tris((2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide);(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
CID 158001861
(2S)-2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 58594527
2-hydroxy-2-methyl-3-(4-methylphenoxy)-N-(4-methylphenyl)propanamide
CID 23596876
(2S)-N-(3-chloro-4-isocyanophenyl)-2-hydroxy-2-methylbutanamide;methane
CID 160756711
(2S)-2-hydroxy-N-(4-isocyano-3-methylphenyl)-2-methyl-3-phenoxypropanamide
CID 157266383
(2S)-2-hydroxy-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
2-bromo-N-(3-chloro-4-isocyanophenyl)-2-methylpropanamide
CID 58553088
(2R)-N-(3-chloro-4-isocyanophenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 123406953
fluoromethane;(2R)-2-hydroxy-N-[4-isocyano-3-(trifluoromethyl)phenyl]-3-(4-isothiocyanatophenoxy)-2-methylpropanamide
CID 161329776
(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
(2S)-2-hydroxy-3-(4-isocyanophenoxy)-2-methyl-N-(4-methyl-3-prop-1-ynylphenyl)propanamide
CID 59678510

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide (CID 59140709) is (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide is Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([15N+]#[13C-])c(Cl)c2)cc1.
What is the InChIKey of (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide?
The InChIKey is VRZQBROSEQWCIN-JISIRLQNSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-12-4-7-14(8-5-12)24-11-18(2,23)17(22)21-13-6-9-16(20-3)15(19)10-13/h4-10,23H,11H2,1-2H3,(H,21,22)/t18-/m0/s1/i3+1,20+1.
What are the key properties of (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide?
(2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide has a molecular weight of 346.78 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-(113C)methylidyne(15N)azaniumylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide is sourced from PubChem (CID 59140709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).