ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate

C20H22N2O5 — CID 108932057

IUPACethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CC)c2)cc1
InChIInChI=1S/C20H22N2O5/c1-3-18(23)22-16-7-5-6-14(12-16)13-21-19(24)15-8-10-17(11-9-15)27-20(25)26-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyCXTZIPUOTWSHLO-UHFFFAOYSA-N
MW370.41 g/mol
LogP3.50
Rot. Bonds7

About ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate

ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108932057) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
PubChem CID108932057
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Nameethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CC)c2)cc1
InChIInChI=1S/C20H22N2O5/c1-3-18(23)22-16-7-5-6-14(12-16)13-21-19(24)15-8-10-17(11-9-15)27-20(25)26-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyCXTZIPUOTWSHLO-UHFFFAOYSA-N
XLogP3.50
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932119
ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931955
[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931918
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
ethyl [4-[[3-[3-(2-fluorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932149
[4-[[3-[(2-bromobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931907
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936
[4-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931957
[4-[[3-[(5-bromofuran-2-carbonyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931945
ethyl [4-[[3-[(pyridine-3-carbonylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108926226

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate (CID 108932057) is ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)CC)c2)cc1.
What is the InChIKey of ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is CXTZIPUOTWSHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-18(23)22-16-7-5-6-14(12-16)13-21-19(24)15-8-10-17(11-9-15)27-20(25)26-4-2/h5-12H,3-4,13H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 370.41 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).