(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide

C37H40N4O8 — CID 161391813

IUPAC(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C)c2)cc1.Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C19H20N2O3.C18H20N2O5/c1-13-4-8-17(9-5-13)24-12-19(3,23)18(22)21-16-7-6-15(11-20)14(2)10-16;1-12-4-7-15(8-5-12)25-11-18(3,22)17(21)19-14-6-9-16(20(23)24)13(2)10-14/h4-10,23H,12H2,1-3H3,(H,21,22);4-10,22H,11H2,1-3H3,(H,19,21)/t19-;18-/m00/s1
InChIKeyVTBXRFQCARMRDN-ZXNOKPTOSA-N
MW668.75 g/mol
LogP5.92
Rot. Bonds11

About (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide

(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide (PubChem CID 161391813) has the molecular formula C37H40N4O8 and a molecular weight of 668.75 g/mol. Its IUPAC name is (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
PubChem CID161391813
Molecular FormulaC37H40N4O8
Molecular Weight668.75 g/mol
Exact Mass668.28
IUPAC Name(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C)c2)cc1.Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1
InChIInChI=1S/C19H20N2O3.C18H20N2O5/c1-13-4-8-17(9-5-13)24-12-19(3,23)18(22)21-16-7-6-15(11-20)14(2)10-16;1-12-4-7-15(8-5-12)25-11-18(3,22)17(21)19-14-6-9-16(20(23)24)13(2)10-14/h4-10,23H,12H2,1-3H3,(H,21,22);4-10,22H,11H2,1-3H3,(H,19,21)/t19-;18-/m00/s1
InChIKeyVTBXRFQCARMRDN-ZXNOKPTOSA-N
XLogP5.92
TPSA184.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 55.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(4-chlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 11979027
2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-[4-(trifluoromethoxy)phenoxy]propanamide
CID 67526286
2-hydroxy-3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 87877458
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide
CID 71022253
3-(3,5-dichlorophenoxy)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526895
(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-N-(4-iodo-3-methylphenyl)-2-methyl-3-(4-methylphenoxy)propanamide
CID 58592438
(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
3-[4-acetamido-3-(trifluoromethyl)phenoxy]-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)propanamide
CID 67526672
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677
(2S)-N-(4-cyano-3-iodophenyl)-2-hydroxy-3-(4-iodophenoxy)-2-methylpropanamide
CID 11786138

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide (CID 161391813) is (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide is Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C)c2)cc1.Cc1ccc(OC[C@](C)(O)C(=O)Nc2ccc([N+](=O)[O-])c(C)c2)cc1.
What is the InChIKey of (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide?
The InChIKey is VTBXRFQCARMRDN-ZXNOKPTOSA-N. The full InChI is InChI=1S/C19H20N2O3.C18H20N2O5/c1-13-4-8-17(9-5-13)24-12-19(3,23)18(22)21-16-7-6-15(11-20)14(2)10-16;1-12-4-7-15(8-5-12)25-11-18(3,22)17(21)19-14-6-9-16(20(23)24)13(2)10-14/h4-10,23H,12H2,1-3H3,(H,21,22);4-10,22H,11H2,1-3H3,(H,19,21)/t19-;18-/m00/s1.
What are the key properties of (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide?
(2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide has a molecular weight of 668.75 g/mol, XLogP of 5.92, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-cyano-3-methylphenyl)-2-hydroxy-2-methyl-3-(4-methylphenoxy)propanamide;(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)-3-(4-methylphenoxy)propanamide is sourced from PubChem (CID 161391813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).