N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide

C19H20N2O4 — CID 90535412

IUPACN-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(O)(c2ccccc2)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O4/c1-13-11-14(7-10-17(13)21(24)25)18(22)20-12-19(23,16-8-9-16)15-5-3-2-4-6-15/h2-7,10-11,16,23H,8-9,12H2,1H3,(H,20,22)
InChIKeyIYAIRZOSEACMKZ-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.93
Rot. Bonds6

About N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide

N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide (PubChem CID 90535412) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide
PubChem CID90535412
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC NameN-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NCC(O)(c2ccccc2)C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C19H20N2O4/c1-13-11-14(7-10-17(13)21(24)25)18(22)20-12-19(23,16-8-9-16)15-5-3-2-4-6-15/h2-7,10-11,16,23H,8-9,12H2,1H3,(H,20,22)
InChIKeyIYAIRZOSEACMKZ-UHFFFAOYSA-N
XLogP2.93
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.93
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

4-chloro-N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-nitrobenzamide
CID 90535442
N-(2-hydroxy-2-phenylpropyl)-3-methyl-4-nitrobenzamide
CID 111334968
N-(2-hydroxy-2-methylbutyl)-3-methyl-4-nitrobenzamide
CID 65114393
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-4-(dimethylamino)benzamide
CID 90535391
N-(2-amino-2-methylpropyl)-3-methyl-4-nitrobenzamide;hydrochloride
CID 119628423
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-(dimethylamino)benzamide
CID 71788754
N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]-N'-(2-methyl-5-nitrophenyl)oxamide
CID 176536965
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-N'-(2-methyl-5-nitrophenyl)oxamide
CID 90535613
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-4-nitrobenzamide
CID 104862723
N-(2-hydroxy-3-methoxy-2-methylpropyl)-3-methyl-4-nitrobenzamide
CID 90500968
3-cyano-N-[(2S)-2-cyclopropyl-2-hydroxy-2-phenylethyl]benzamide
CID 95379347
N-(2-hydroxy-2-thiophen-2-ylpropyl)-3-methyl-4-nitrobenzamide
CID 90499802

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide?
The IUPAC name of N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide (CID 90535412) is N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NCC(O)(c2ccccc2)C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide?
The InChIKey is IYAIRZOSEACMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c1-13-11-14(7-10-17(13)21(24)25)18(22)20-12-19(23,16-8-9-16)15-5-3-2-4-6-15/h2-7,10-11,16,23H,8-9,12H2,1H3,(H,20,22).
What are the key properties of N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide?
N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide has a molecular weight of 340.38 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropyl-2-hydroxy-2-phenylethyl)-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 90535412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).