2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide

C20H23N3O5 — CID 55795241

IUPAC2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)COc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H23N3O5/c1-3-14(2)20(25)22-16-7-4-6-15(10-16)12-21-19(24)13-28-18-9-5-8-17(11-18)23(26)27/h4-11,14H,3,12-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyVAVMUOPDVGVEPU-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.27
Rot. Bonds9

About 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide

2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide (PubChem CID 55795241) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide.

Molecular Properties

Compound Name2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide
PubChem CID55795241
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide
SMILESCCC(C)C(=O)Nc1cccc(CNC(=O)COc2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C20H23N3O5/c1-3-14(2)20(25)22-16-7-4-6-15(10-16)12-21-19(24)13-28-18-9-5-8-17(11-18)23(26)27/h4-11,14H,3,12-13H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyVAVMUOPDVGVEPU-UHFFFAOYSA-N
XLogP3.27
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.27
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

N-[3-[2-[[3-(2-methylbutanoylamino)phenyl]methylamino]-2-oxoethoxy]phenyl]furan-2-carboxamide
CID 55868511
2-[[2-(3-nitrophenoxy)acetyl]amino]butanoic acid
CID 43469185
N-[3-[[2-(3,5-dinitrophenoxy)acetyl]amino]phenyl]-2-methylpropanamide
CID 21213315
N-[3-[[[2-(4-nitrophenoxy)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 52703092
2-[3-(2-methylbutanoylamino)phenoxy]acetic acid
CID 17342096
2-[4-[(2S)-butan-2-yl]phenoxy]-N-(3-nitrophenyl)acetamide
CID 918526
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052
N-(2-hydroxy-4-methylpentyl)-2-(3-nitrophenoxy)acetamide
CID 103771368
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450
N-(3-ethylphenyl)-2-(4-nitrophenoxy)acetamide
CID 2632103
N-(3-nitrophenyl)-2-[(2-phenoxyacetyl)amino]acetamide
CID 7965634
2-(3-nitrophenoxy)-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7865569

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide?
The IUPAC name of 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide (CID 55795241) is 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide.
What is the SMILES notation for 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide?
The canonical SMILES for 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide is CCC(C)C(=O)Nc1cccc(CNC(=O)COc2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide?
The InChIKey is VAVMUOPDVGVEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-3-14(2)20(25)22-16-7-4-6-15(10-16)12-21-19(24)13-28-18-9-5-8-17(11-18)23(26)27/h4-11,14H,3,12-13H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide?
2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide has a molecular weight of 385.42 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[3-[[[2-(3-nitrophenoxy)acetyl]amino]methyl]phenyl]butanamide is sourced from PubChem (CID 55795241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).