N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide

C17H18N2O4 — CID 132650572

IUPACN-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide
SMILESCc1ccc(OCC(C)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4/c1-12-3-9-16(10-4-12)23-11-13(2)18-17(20)14-5-7-15(8-6-14)19(21)22/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyOBQODAVCJXABLW-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.10
Rot. Bonds6

About N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide

N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide (PubChem CID 132650572) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide
PubChem CID132650572
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide
SMILESCc1ccc(OCC(C)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H18N2O4/c1-12-3-9-16(10-4-12)23-11-13(2)18-17(20)14-5-7-15(8-6-14)19(21)22/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyOBQODAVCJXABLW-UHFFFAOYSA-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
4-methoxy-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]benzamide
CID 95179251
6-bromo-N-[1-(4-methylphenoxy)propan-2-yl]pyridine-3-carboxamide
CID 66464126
4-nitro-N-[(2S)-2-[(4-nitrobenzoyl)amino]propyl]benzamide
CID 7040519
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
4-(azepan-1-ylmethyl)-N-[(2S)-1-(4-methylphenoxy)propan-2-yl]benzamide
CID 94013585
4-ethoxy-N-[1-(4-methoxyphenoxy)propan-2-yl]benzamide
CID 132651364
methyl 2-[(4-methylbenzoyl)amino]-3-(4-nitrophenyl)propanoate
CID 6737351
4-(2-methylpropoxy)-N-[2-(4-nitroanilino)ethyl]benzamide
CID 9308633
3-chloro-4-ethoxy-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]benzamide
CID 100713523
N-[1-[methyl-(4-nitrobenzoyl)amino]propan-2-yl]-4-nitrobenzamide
CID 19933575

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide (CID 132650572) is N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide is Cc1ccc(OCC(C)NC(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide?
The InChIKey is OBQODAVCJXABLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-3-9-16(10-4-12)23-11-13(2)18-17(20)14-5-7-15(8-6-14)19(21)22/h3-10,13H,11H2,1-2H3,(H,18,20).
What are the key properties of N-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide?
N-[1-(4-methylphenoxy)propan-2-yl]-4-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-[1-(4-methylphenoxy)propan-2-yl]-4-nitrobenzamide is sourced from PubChem (CID 132650572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).