N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide

C17H18N2O4 — CID 111334968

IUPACN-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)(O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-12-10-13(8-9-15(12)19(22)23)16(20)18-11-17(2,21)14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3,(H,18,20)
InChIKeyCMZPTHTYDDUWJC-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.54
Rot. Bonds5

About N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide

N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide (PubChem CID 111334968) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
PubChem CID111334968
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(C)(O)c2ccccc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4/c1-12-10-13(8-9-15(12)19(22)23)16(20)18-11-17(2,21)14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3,(H,18,20)
InChIKeyCMZPTHTYDDUWJC-UHFFFAOYSA-N
XLogP2.54
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide
CID 90535412
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
N-(2-hydroxy-2-phenylpropyl)-4-methylbenzamide
CID 110663962
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-(2-hydroxy-2-phenylpropyl)-3,5-dimethylbenzamide
CID 111334967
N-[3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-3-methyl-4-nitrobenzamide
CID 90605026
2,2-dimethyl-3-[[2-[(3-methyl-4-nitrobenzoyl)amino]acetyl]amino]propanoic acid
CID 120528000
N-(3-hydroxy-2,3-dimethylbutan-2-yl)-3-methyl-4-nitrobenzamide
CID 103895543
2-[(3-methyl-4-nitrobenzoyl)amino]acetate
CID 2404866

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide (CID 111334968) is N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(C)(O)c2ccccc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide?
The InChIKey is CMZPTHTYDDUWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-10-13(8-9-15(12)19(22)23)16(20)18-11-17(2,21)14-6-4-3-5-7-14/h3-10,21H,11H2,1-2H3,(H,18,20).
What are the key properties of N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide?
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 111334968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).