methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate

C19H19BrN2O5 — CID 17175455

IUPACmethyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
SMILESCCc1ccc(OCC(=O)NNC(=O)c2cccc(C(=O)OC)c2)c(Br)c1
InChIInChI=1S/C19H19BrN2O5/c1-3-12-7-8-16(15(20)9-12)27-11-17(23)21-22-18(24)13-5-4-6-14(10-13)19(25)26-2/h4-10H,3,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyFRCPOQFLUAUDLA-UHFFFAOYSA-N
MW435.27 g/mol
LogP2.64
Rot. Bonds6

About methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate

methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate (PubChem CID 17175455) has the molecular formula C19H19BrN2O5 and a molecular weight of 435.27 g/mol. Its IUPAC name is methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
PubChem CID17175455
Molecular FormulaC19H19BrN2O5
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Namemethyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate
SMILESCCc1ccc(OCC(=O)NNC(=O)c2cccc(C(=O)OC)c2)c(Br)c1
InChIInChI=1S/C19H19BrN2O5/c1-3-12-7-8-16(15(20)9-12)27-11-17(23)21-22-18(24)13-5-4-6-14(10-13)19(25)26-2/h4-10H,3,11H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyFRCPOQFLUAUDLA-UHFFFAOYSA-N
XLogP2.64
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]benzoate
CID 19201785
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-3-(2-phenylethoxy)benzohydrazide
CID 17134530
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-fluorobenzohydrazide
CID 4629070
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-2-chlorobenzohydrazide
CID 4629077
2-(2-bromo-4-ethylphenoxy)-N'-[2-(2,6-dimethylphenoxy)acetyl]acetohydrazide
CID 4504195
methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate
CID 17175383
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-(2-methylpropoxy)benzohydrazide
CID 4930169
N'-[2-(2-bromo-4-ethylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141437
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142873
3-[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]-N-propylbenzamide
CID 17222658
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-nitrobenzamide
CID 3356922
N-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamothioyl]-3-(2-phenoxyethoxy)benzamide
CID 4955443

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate?
The IUPAC name of methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate (CID 17175455) is methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate?
The canonical SMILES for methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate is CCc1ccc(OCC(=O)NNC(=O)c2cccc(C(=O)OC)c2)c(Br)c1.
What is the InChIKey of methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate?
The InChIKey is FRCPOQFLUAUDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5/c1-3-12-7-8-16(15(20)9-12)27-11-17(23)21-22-18(24)13-5-4-6-14(10-13)19(25)26-2/h4-10H,3,11H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate?
methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate has a molecular weight of 435.27 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[[2-(2-bromo-4-ethylphenoxy)acetyl]amino]carbamoyl]benzoate is sourced from PubChem (CID 17175455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).