[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate

C19H19BrN2O5 — CID 108537544

IUPAC[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H19BrN2O5/c1-2-26-19(25)27-16-8-6-13(7-9-16)17(23)21-10-11-22-18(24)14-4-3-5-15(20)12-14/h3-9,12H,2,10-11H2,1H3,(H,21,23)(H,22,24)
InChIKeyCIEODKWNRZLMBJ-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.14
Rot. Bonds7

About [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate

[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108537544) has the molecular formula C19H19BrN2O5 and a molecular weight of 435.27 g/mol. Its IUPAC name is [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108537544
Molecular FormulaC19H19BrN2O5
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Name[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C19H19BrN2O5/c1-2-26-19(25)27-16-8-6-13(7-9-16)17(23)21-10-11-22-18(24)14-4-3-5-15(20)12-14/h3-9,12H,2,10-11H2,1H3,(H,21,23)(H,22,24)
InChIKeyCIEODKWNRZLMBJ-UHFFFAOYSA-N
XLogP3.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537528
ethyl [4-[2-[(2-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537547
[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929872
[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537549
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930681
[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537565
ethyl [4-[2-[(2-phenoxyacetyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108929821
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932363
ethyl [4-[2-[[2-(4-methylphenoxy)acetyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929834
[4-[2-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929824

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate (CID 108537544) is [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCCNC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is CIEODKWNRZLMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O5/c1-2-26-19(25)27-16-8-6-13(7-9-16)17(23)21-10-11-22-18(24)14-4-3-5-15(20)12-14/h3-9,12H,2,10-11H2,1H3,(H,21,23)(H,22,24).
What are the key properties of [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 435.27 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108537544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).