N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide

C18H20N2O5 — CID 94677634

IUPACN-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide
SMILESCc1cccc(OC[C@H](O)CNC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C18H20N2O5/c1-12-5-3-6-15(9-12)25-11-14(21)10-19-18(22)16-7-4-8-17(13(16)2)20(23)24/h3-9,14,21H,10-11H2,1-2H3,(H,19,22)/t14-/m1/s1
InChIKeyMRXVZVKWRMSTCC-CQSZACIVSA-N
MW344.37 g/mol
LogP2.38
Rot. Bonds7

About N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide

N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide (PubChem CID 94677634) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide
PubChem CID94677634
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC NameN-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide
SMILESCc1cccc(OC[C@H](O)CNC(=O)c2cccc([N+](=O)[O-])c2C)c1
InChIInChI=1S/C18H20N2O5/c1-12-5-3-6-15(9-12)25-11-14(21)10-19-18(22)16-7-4-8-17(13(16)2)20(23)24/h3-9,14,21H,10-11H2,1-2H3,(H,19,22)/t14-/m1/s1
InChIKeyMRXVZVKWRMSTCC-CQSZACIVSA-N
XLogP2.38
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

N-[2-hydroxy-3-(3-methylphenoxy)propyl]-2,5-dimethylfuran-3-carboxamide
CID 110904505
1-(3-methyl-4-nitroanilino)-3-(3-methylphenoxy)propan-2-ol
CID 133273463
2-hydroxy-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 66167701
N-[3-(3-fluorophenoxy)-2-hydroxypropyl]-2,3-dimethylbenzamide
CID 51089018
N-[2-methoxy-2-(3-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 90623331
2-(3-methylphenoxy)ethyl 2-methyl-3-nitrobenzoate
CID 2564217
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-6-methylpyridine-3-carboxamide
CID 94677836
N-[(2S)-2-hydroxy-3-(3-methylphenoxy)propyl]-6-methylpyridine-3-carboxamide
CID 94677837
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-methyl-3-nitrobenzamide
CID 111451536
2-(4-chlorophenyl)-N-[2-hydroxy-3-(3-methylphenoxy)propyl]acetamide
CID 110904498
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 45001824

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide (CID 94677634) is N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide is Cc1cccc(OC[C@H](O)CNC(=O)c2cccc([N+](=O)[O-])c2C)c1.
What is the InChIKey of N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide?
The InChIKey is MRXVZVKWRMSTCC-CQSZACIVSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-12-5-3-6-15(9-12)25-11-14(21)10-19-18(22)16-7-4-8-17(13(16)2)20(23)24/h3-9,14,21H,10-11H2,1-2H3,(H,19,22)/t14-/m1/s1.
What are the key properties of N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide?
N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide has a molecular weight of 344.37 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-3-(3-methylphenoxy)propyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 94677634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).