[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate

C19H18BrN3O7 — CID 55419429

IUPAC[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18BrN3O7/c1-11(18(25)22-15-7-6-14(29-2)9-16(15)23(27)28)30-17(24)10-21-19(26)12-4-3-5-13(20)8-12/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyFMXHQZSPHZZHEE-UHFFFAOYSA-N
MW480.27 g/mol
LogP2.67
Rot. Bonds8

About [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate

[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate (PubChem CID 55419429) has the molecular formula C19H18BrN3O7 and a molecular weight of 480.27 g/mol. Its IUPAC name is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate.

Molecular Properties

Compound Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
PubChem CID55419429
Molecular FormulaC19H18BrN3O7
Molecular Weight480.27 g/mol
Exact Mass479.03
IUPAC Name[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
SMILESCOc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2cccc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H18BrN3O7/c1-11(18(25)22-15-7-6-14(29-2)9-16(15)23(27)28)30-17(24)10-21-19(26)12-4-3-5-13(20)8-12/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,25)
InChIKeyFMXHQZSPHZZHEE-UHFFFAOYSA-N
XLogP2.67
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

(2R)-2-(3-bromophenoxy)-N-(4-methoxy-2-nitrophenyl)propanamide
CID 7090808
3-bromo-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 54791565
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46791832
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55320583
[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 46629420
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882309
[1-oxo-1-(2-phenylanilino)propan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 42969052
[(2S)-1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982646
[1-(2-methylpropylamino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate
CID 55419450
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416642
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3-methoxybenzoyl)amino]acetate
CID 7882159
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 2-[(3-methylbenzoyl)amino]acetate
CID 9363900

Frequently Asked Questions

What is the IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The IUPAC name of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate (CID 55419429) is [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate.
What is the SMILES notation for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The canonical SMILES for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate is COc1ccc(NC(=O)C(C)OC(=O)CNC(=O)c2cccc(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
The InChIKey is FMXHQZSPHZZHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O7/c1-11(18(25)22-15-7-6-14(29-2)9-16(15)23(27)28)30-17(24)10-21-19(26)12-4-3-5-13(20)8-12/h3-9,11H,10H2,1-2H3,(H,21,26)(H,22,25).
What are the key properties of [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate?
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate has a molecular weight of 480.27 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-[(3-bromobenzoyl)amino]acetate is sourced from PubChem (CID 55419429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).