[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate

C17H17BrN2O6 — CID 108537549

IUPAC[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C17H17BrN2O6/c1-2-24-17(23)25-12-5-3-11(4-6-12)15(21)19-9-10-20-16(22)13-7-8-14(18)26-13/h3-8H,2,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyPBUBYNHFSHUXJS-UHFFFAOYSA-N
MW425.24 g/mol
LogP2.74
Rot. Bonds7

About [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate

[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate (PubChem CID 108537549) has the molecular formula C17H17BrN2O6 and a molecular weight of 425.24 g/mol. Its IUPAC name is [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
PubChem CID108537549
Molecular FormulaC17H17BrN2O6
Molecular Weight425.24 g/mol
Exact Mass424.03
IUPAC Name[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)c2ccc(Br)o2)cc1
InChIInChI=1S/C17H17BrN2O6/c1-2-24-17(23)25-12-5-3-11(4-6-12)15(21)19-9-10-20-16(22)13-7-8-14(18)26-13/h3-8H,2,9-10H2,1H3,(H,19,21)(H,20,22)
InChIKeyPBUBYNHFSHUXJS-UHFFFAOYSA-N
XLogP2.74
TPSA106.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

5-bromo-N-[2-[(4-methoxybenzoyl)amino]ethyl]furan-2-carboxamide
CID 108537811
[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931945
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
[4-[2-[(3-bromobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537544
5-bromo-N-[2-(methylamino)ethyl]furan-2-carboxamide;hydrochloride
CID 119500440
[4-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537565
ethyl [4-[2-[(2-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537547
[4-[2-[(3,4-dichlorobenzoyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108537528
ethyl [4-[2-[(2-phenoxyacetyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108929821
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
ethyl [4-[2-(pyrazine-2-carbonylamino)ethylcarbamoyl]phenyl] carbonate
CID 108537576
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate (CID 108537549) is [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)NCCNC(=O)c2ccc(Br)o2)cc1.
What is the InChIKey of [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
The InChIKey is PBUBYNHFSHUXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O6/c1-2-24-17(23)25-12-5-3-11(4-6-12)15(21)19-9-10-20-16(22)13-7-8-14(18)26-13/h3-8H,2,9-10H2,1H3,(H,19,21)(H,20,22).
What are the key properties of [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate?
[4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate has a molecular weight of 425.24 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(5-bromofuran-2-carbonyl)amino]ethylcarbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108537549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).