N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide

C19H22N2O4 — CID 111758398

IUPACN-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCCN(CC(O)c1ccc(C)cc1)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H22N2O4/c1-4-20(12-18(22)15-10-8-13(2)9-11-15)19(23)16-6-5-7-17(14(16)3)21(24)25/h5-11,18,22H,4,12H2,1-3H3
InChIKeyJVLIFQHJMILSRR-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.41
Rot. Bonds6

About N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide

N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 111758398) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
PubChem CID111758398
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC NameN-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide
SMILESCCN(CC(O)c1ccc(C)cc1)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C19H22N2O4/c1-4-20(12-18(22)15-10-8-13(2)9-11-15)19(23)16-6-5-7-17(14(16)3)21(24)25/h5-11,18,22H,4,12H2,1-3H3
InChIKeyJVLIFQHJMILSRR-UHFFFAOYSA-N
XLogP3.41
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.41
H-Bond Donors ≤ 51
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-ethyl-2-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzamide
CID 78800410
N-(3-chloropropyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 113469119
2-[carboxymethyl-(2-methyl-3-nitrobenzoyl)amino]acetic acid
CID 63646247
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-ethyl-2-methyl-3-nitrobenzamide
CID 17401270
N-(1-hydroxypropan-2-yl)-N,2-dimethyl-3-nitrobenzamide
CID 112704636
(2S)-2-amino-N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]propanamide
CID 119334130
N,2-dimethyl-N-[2-(4-methylanilino)-2-oxoethyl]-3-nitrobenzamide
CID 26863291
3-chloro-N-ethyl-N-[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl]pyridine-4-carboxamide
CID 97099338
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461817
N-(2-bromoethyl)-N,2-dimethyl-3-nitrobenzamide
CID 80659716
N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-6-methylpyridine-3-carboxamide
CID 111758403

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide (CID 111758398) is N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide is CCN(CC(O)c1ccc(C)cc1)C(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is JVLIFQHJMILSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-4-20(12-18(22)15-10-8-13(2)9-11-15)19(23)16-6-5-7-17(14(16)3)21(24)25/h5-11,18,22H,4,12H2,1-3H3.
What are the key properties of N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide?
N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 342.40 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 111758398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).