N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide

C17H18N2O4 — CID 132650571

IUPACN-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
SMILESCc1ccc(OCC(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-12-6-8-16(9-7-12)23-11-13(2)18-17(20)14-4-3-5-15(10-14)19(21)22/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyUNQFVKQMMKXVFJ-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.10
Rot. Bonds6

About N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide

N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide (PubChem CID 132650571) 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]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
PubChem CID132650571
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC NameN-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide
SMILESCc1ccc(OCC(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H18N2O4/c1-12-6-8-16(9-7-12)23-11-13(2)18-17(20)14-4-3-5-15(10-14)19(21)22/h3-10,13H,11H2,1-2H3,(H,18,20)
InChIKeyUNQFVKQMMKXVFJ-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]-4-nitrobenzamide
CID 132650572
N-[(2S)-1-(2-methylphenoxy)propan-2-yl]-3-nitrobenzamide
CID 94623549
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(2S)-1-(4-methylphenoxy)propan-2-yl]-3-phenylmethoxybenzamide
CID 97498534
N'-[3-(4-methylphenoxy)propanoyl]-3-nitrobenzohydrazide
CID 9333305
3-[methyl(methylsulfonyl)amino]-N-[1-(4-methylphenoxy)propan-2-yl]benzamide
CID 132656604
4-methoxy-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]benzamide
CID 95179251
N-[(4-methylphenyl)-phenylmethyl]-3-nitrobenzamide
CID 43886300
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
N'-(4-methylbenzoyl)-3-nitrobenzohydrazide
CID 4506110

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide (CID 132650571) is N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide is Cc1ccc(OCC(C)NC(=O)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide?
The InChIKey is UNQFVKQMMKXVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-6-8-16(9-7-12)23-11-13(2)18-17(20)14-4-3-5-15(10-14)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]-3-nitrobenzamide?
N-[1-(4-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-[1-(4-methylphenoxy)propan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 132650571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).