N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide

C22H20N2O4 — CID 126188400

IUPACN-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide
SMILESCc1cccc(OCc2ccc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H20N2O4/c1-15-4-3-5-19(12-15)28-14-17-7-9-18(10-8-17)22(25)23-20-11-6-16(2)13-21(20)24(26)27/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyJKKGTDIGICWIDT-UHFFFAOYSA-N
MW376.41 g/mol
LogP5.04
Rot. Bonds6

About N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide

N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide (PubChem CID 126188400) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide.

Molecular Properties

Compound NameN-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide
PubChem CID126188400
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC NameN-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide
SMILESCc1cccc(OCc2ccc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])cc2)c1
InChIInChI=1S/C22H20N2O4/c1-15-4-3-5-19(12-15)28-14-17-7-9-18(10-8-17)22(25)23-20-11-6-16(2)13-21(20)24(26)27/h3-13H,14H2,1-2H3,(H,23,25)
InChIKeyJKKGTDIGICWIDT-UHFFFAOYSA-N
XLogP5.04
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 55.04
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-methyl-4-[(3-methylphenoxy)methyl]-2-nitroaniline
CID 62194587
N-(3-chloro-2-methylphenyl)-4-[(3-methylphenoxy)methyl]benzamide
CID 3562657
N-(2-nitrophenyl)-3-phenylmethoxybenzamide
CID 23854961
N-(2-methyl-3-nitrophenyl)-4-phenylmethoxybenzamide
CID 9395656
3,4-dimethoxy-N-(4-methyl-2-nitrophenyl)benzamide
CID 5110983
N-(4-methyl-2-phenylmethoxyphenyl)-4-nitrobenzamide
CID 22010922
4-[(5-methyl-2-nitrophenoxy)methyl]-N-phenylbenzamide
CID 42018969
5-(1,3-benzodioxol-5-yloxymethyl)-N-(4-methyl-2-nitrophenyl)furan-2-carboxamide
CID 19463925
N-(2-methyl-4-nitrophenyl)-4-phenylmethoxybenzamide
CID 2916153
2-(3-methylphenoxy)-N-(2-nitrophenyl)acetamide
CID 4531468
N-[4-[(2,4-dinitrophenyl)carbamoyl]phenyl]-3-methylbenzamide
CID 5152612
3-methyl-N'-[2-(3-methylphenoxy)acetyl]-4-nitrobenzohydrazide
CID 7943194

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide?
The IUPAC name of N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide (CID 126188400) is N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide.
What is the SMILES notation for N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide?
The canonical SMILES for N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide is Cc1cccc(OCc2ccc(C(=O)Nc3ccc(C)cc3[N+](=O)[O-])cc2)c1.
What is the InChIKey of N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide?
The InChIKey is JKKGTDIGICWIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-4-3-5-19(12-15)28-14-17-7-9-18(10-8-17)22(25)23-20-11-6-16(2)13-21(20)24(26)27/h3-13H,14H2,1-2H3,(H,23,25).
What are the key properties of N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide?
N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide has a molecular weight of 376.41 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-nitrophenyl)-4-[(3-methylphenoxy)methyl]benzamide is sourced from PubChem (CID 126188400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).