N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide

C17H18N2O4 — CID 94623549

IUPACN-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
SMILESCc1ccccc1OC[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-12-6-3-4-9-16(12)23-11-13(2)18-17(20)14-7-5-8-15(10-14)19(21)22/h3-10,13H,11H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyPPETZAUVMSZYNY-ZDUSSCGKSA-N
MW314.34 g/mol
LogP3.10
Rot. Bonds6

About N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide

N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide (PubChem CID 94623549) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
PubChem CID94623549
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
SMILESCc1ccccc1OC[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H18N2O4/c1-12-6-3-4-9-16(12)23-11-13(2)18-17(20)14-7-5-8-15(10-14)19(21)22/h3-10,13H,11H2,1-2H3,(H,18,20)/t13-/m0/s1
InChIKeyPPETZAUVMSZYNY-ZDUSSCGKSA-N
XLogP3.10
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.10
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-[(2S)-1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 99994913
N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 132650571
3-chloro-N-[1-(2-methylphenoxy)propan-2-yl]benzamide
CID 50874611
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
N-[1-(2-methylphenoxy)propan-2-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 132670545
N'-[2-(2-methylphenoxy)butanoyl]-3-nitrobenzohydrazide
CID 4932128
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 94623525
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
2-(2-methylphenoxy)-N-[(E)-1-(3-nitrophenyl)ethylideneamino]acetamide
CID 5404940
N-[1-(2,6-dimethylphenoxy)propan-2-yl]benzamide
CID 139460648
2,4-dimethyl-N-[1-(2-methylphenoxy)propan-2-yl]benzamide
CID 133201539

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide (CID 94623549) is N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide is Cc1ccccc1OC[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide?
The InChIKey is PPETZAUVMSZYNY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-6-3-4-9-16(12)23-11-13(2)18-17(20)14-7-5-8-15(10-14)19(21)22/h3-10,13H,11H2,1-2H3,(H,18,20)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide has a molecular weight of 314.34 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 94623549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).