4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide

C22H18BrN3O5 — CID 3091554

IUPAC4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
SMILESCc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18BrN3O5/c1-14-5-2-3-8-20(14)31-13-21(27)24-16-6-4-7-17(12-16)25-22(28)15-9-10-18(23)19(11-15)26(29)30/h2-12H,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyGWPBYDPNMWYYGH-UHFFFAOYSA-N
MW484.31 g/mol
LogP4.94
Rot. Bonds7

About 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide

4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide (PubChem CID 3091554) has the molecular formula C22H18BrN3O5 and a molecular weight of 484.31 g/mol. Its IUPAC name is 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
PubChem CID3091554
Molecular FormulaC22H18BrN3O5
Molecular Weight484.31 g/mol
Exact Mass483.04
IUPAC Name4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
SMILESCc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C22H18BrN3O5/c1-14-5-2-3-8-20(14)31-13-21(27)24-16-6-4-7-17(12-16)25-22(28)15-9-10-18(23)19(11-15)26(29)30/h2-12H,13H2,1H3,(H,24,27)(H,25,28)
InChIKeyGWPBYDPNMWYYGH-UHFFFAOYSA-N
XLogP4.94
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.31
LogP ≤ 54.94
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-(2-methylphenoxy)acetyl]amino]-N-(3-methylphenyl)benzamide
CID 26164549
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
4-tert-butyl-N-[3-[[2-(2-nitrophenoxy)acetyl]amino]phenyl]benzamide
CID 3894529
2-(2-methylphenoxy)-N-(3-methylphenyl)acetamide
CID 747103
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
CID 26575484
N-[3-[[2-(2-methoxyphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide
CID 55865426
3-[[2-(2-nitrophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26167854
N-[3-[[2-(2,3-dimethylphenoxy)acetyl]amino]phenyl]benzamide
CID 1334409
3-[[2-(2-methylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222626
4-(methylamino)-N'-[2-(2-methylphenoxy)acetyl]-3-nitrobenzohydrazide
CID 9157370
ethyl 3-[[2-(2-nitrophenoxy)acetyl]amino]benzoate
CID 717219
2-[[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]carbamoyl]benzoic acid
CID 3306874

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide (CID 3091554) is 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide is Cc1ccccc1OCC(=O)Nc1cccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide?
The InChIKey is GWPBYDPNMWYYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O5/c1-14-5-2-3-8-20(14)31-13-21(27)24-16-6-4-7-17(12-16)25-22(28)15-9-10-18(23)19(11-15)26(29)30/h2-12H,13H2,1H3,(H,24,27)(H,25,28).
What are the key properties of 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide?
4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide has a molecular weight of 484.31 g/mol, XLogP of 4.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[[2-(2-methylphenoxy)acetyl]amino]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 3091554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).