N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide

C23H21N3O5 — CID 43877491

IUPACN-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=O)C(C)Oc3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C23H21N3O5/c1-15-5-3-7-18(13-15)25-23(28)17-6-4-8-19(14-17)24-22(27)16(2)31-21-11-9-20(10-12-21)26(29)30/h3-14,16H,1-2H3,(H,24,27)(H,25,28)
InChIKeyIQJPKCWGJLANNX-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.56
Rot. Bonds7

About N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide

N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide (PubChem CID 43877491) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide.

Molecular Properties

Compound NameN-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide
PubChem CID43877491
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC NameN-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide
SMILESCc1cccc(NC(=O)c2cccc(NC(=O)C(C)Oc3ccc([N+](=O)[O-])cc3)c2)c1
InChIInChI=1S/C23H21N3O5/c1-15-5-3-7-18(13-15)25-23(28)17-6-4-8-19(14-17)24-22(27)16(2)31-21-11-9-20(10-12-21)26(29)30/h3-14,16H,1-2H3,(H,24,27)(H,25,28)
InChIKeyIQJPKCWGJLANNX-UHFFFAOYSA-N
XLogP4.56
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

3-[2-(4-methylphenoxy)propanoylamino]-N-(3-methylphenyl)benzamide
CID 43877477
(2R)-N-(3-acetylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632124
3-[2-(4-chlorophenoxy)propanoylamino]-N-(3-methylphenyl)benzamide
CID 43877483
2-methyl-N-[3-[2-(4-nitrophenoxy)propanoylamino]phenyl]propanamide
CID 17189238
3-methyl-N-[4-[2-(4-methylphenoxy)propanoylamino]phenyl]benzamide
CID 17252287
(2S)-N-(4-methylphenyl)-2-(4-nitrophenoxy)propanamide
CID 2632168
2-(4-nitrophenoxy)-N-(4-nitrophenyl)propanamide
CID 4951253
[(2R)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(4-nitrophenoxy)acetate
CID 7770132
N-[3-(2-methylpropoxy)phenyl]-2-(4-nitrophenoxy)propanamide
CID 17079629
(2R)-2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 7946484
2-(3-methylphenoxy)-N-(3-methylphenyl)propanamide
CID 4931056
(2R)-2-(4-fluorophenoxy)-N-(3-methylphenyl)propanamide
CID 26218148

Frequently Asked Questions

What is the IUPAC name of N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide?
The IUPAC name of N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide (CID 43877491) is N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide.
What is the SMILES notation for N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide?
The canonical SMILES for N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide is Cc1cccc(NC(=O)c2cccc(NC(=O)C(C)Oc3ccc([N+](=O)[O-])cc3)c2)c1.
What is the InChIKey of N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide?
The InChIKey is IQJPKCWGJLANNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-15-5-3-7-18(13-15)25-23(28)17-6-4-8-19(14-17)24-22(27)16(2)31-21-11-9-20(10-12-21)26(29)30/h3-14,16H,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide?
N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide has a molecular weight of 419.44 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylphenyl)-3-[2-(4-nitrophenoxy)propanoylamino]benzamide is sourced from PubChem (CID 43877491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).