N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide

C26H27N3O4 — CID 46057145

IUPACN-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide
SMILESCCCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H27N3O4/c1-3-15-27-25(30)17-21-5-4-6-24(16-21)28(18-20-9-7-19(2)8-10-20)26(31)22-11-13-23(14-12-22)29(32)33/h4-14,16H,3,15,17-18H2,1-2H3,(H,27,30)
InChIKeyJPQROPSYODEOMB-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.82
Rot. Bonds9

About N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide

N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide (PubChem CID 46057145) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide
PubChem CID46057145
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC NameN-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide
SMILESCCCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C26H27N3O4/c1-3-15-27-25(30)17-21-5-4-6-24(16-21)28(18-20-9-7-19(2)8-10-20)26(31)22-11-13-23(14-12-22)29(32)33/h4-14,16H,3,15,17-18H2,1-2H3,(H,27,30)
InChIKeyJPQROPSYODEOMB-UHFFFAOYSA-N
XLogP4.82
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.82
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-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide
CID 46057130
N-[3-[2-(3-fluoroanilino)-2-oxoethyl]phenyl]-N-[(4-methylphenyl)methyl]-4-nitrobenzamide
CID 42859630
N-benzyl-4-methyl-N-(3-nitrophenyl)benzamide
CID 19165535
N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]cyclopropanecarboxamide
CID 46056998
N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]cyclopentanecarboxamide
CID 46057025
N-benzyl-4-methyl-N-[3-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]phenyl]benzamide
CID 93333842
2-(4-nitrophenyl)-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9163121
N-benzyl-3-methyl-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]butanamide
CID 42859236
N-methyl-4-nitro-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 7780191
N-[(4-methylphenyl)methyl]-N-[3-[2-oxo-2-(pyridin-3-ylmethylamino)ethyl]phenyl]-1,3-benzodioxole-5-carboxamide
CID 46057164
N-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]-4-nitro-N-phenylbenzamide
CID 1424779
N-benzyl-4-cyano-N-[3-[2-(3-methylanilino)-2-oxoethyl]phenyl]benzamide
CID 46056722

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide (CID 46057145) is N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide is CCCNC(=O)Cc1cccc(N(Cc2ccc(C)cc2)C(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide?
The InChIKey is JPQROPSYODEOMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-3-15-27-25(30)17-21-5-4-6-24(16-21)28(18-20-9-7-19(2)8-10-20)26(31)22-11-13-23(14-12-22)29(32)33/h4-14,16H,3,15,17-18H2,1-2H3,(H,27,30).
What are the key properties of N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide?
N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide has a molecular weight of 445.52 g/mol, XLogP of 4.82, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(propylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 46057145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).