ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate

C23H26N2O6 — CID 108931107

IUPACethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CC2CCOCC2)cc1
InChIInChI=1S/C23H26N2O6/c1-2-30-23(28)31-18-9-7-17(8-10-18)22(27)25-20-6-4-3-5-19(20)24-21(26)15-16-11-13-29-14-12-16/h3-10,16H,2,11-15H2,1H3,(H,24,26)(H,25,27)
InChIKeyGSQBPONHAHZCFS-UHFFFAOYSA-N
MW426.47 g/mol
LogP4.23
Rot. Bonds7

About ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931107) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108931107
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Nameethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CC2CCOCC2)cc1
InChIInChI=1S/C23H26N2O6/c1-2-30-23(28)31-18-9-7-17(8-10-18)22(27)25-20-6-4-3-5-19(20)24-21(26)15-16-11-13-29-14-12-16/h3-10,16H,2,11-15H2,1H3,(H,24,26)(H,25,27)
InChIKeyGSQBPONHAHZCFS-UHFFFAOYSA-N
XLogP4.23
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[2-[[2-(oxan-4-yl)acetyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929893
ethyl [4-[[2-(oxolane-2-carbonylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931010
ethyl [4-[[2-(4-oxopentanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108931042
ethyl [4-[[2-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930941
ethyl [4-[[2-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108931057
[4-[[2-[3-(2-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931068
[4-[[2-[(2,5-dichlorobenzoyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931003
ethyl [4-[[2-[3-(3-fluorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] carbonate
CID 108931072
[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931073
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
N-[2-(ethylaminomethyl)phenyl]-2-(oxan-4-yl)acetamide
CID 119440769
[4-[[2-[(2-cyclohexyl-1,3-dioxoisoindole-5-carbonyl)amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930967

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate (CID 108931107) is ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2NC(=O)CC2CCOCC2)cc1.
What is the InChIKey of ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is GSQBPONHAHZCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-2-30-23(28)31-18-9-7-17(8-10-18)22(27)25-20-6-4-3-5-19(20)24-21(26)15-16-11-13-29-14-12-16/h3-10,16H,2,11-15H2,1H3,(H,24,26)(H,25,27).
What are the key properties of ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 426.47 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[2-[[2-(oxan-4-yl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).