ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate

C22H26N2O5 — CID 108931664

IUPACethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCCCC(=O)Nc1ccccc1CNC(=O)c1ccc(OC(=O)OCC)cc1
InChIInChI=1S/C22H26N2O5/c1-3-5-10-20(25)24-19-9-7-6-8-17(19)15-23-21(26)16-11-13-18(14-12-16)29-22(27)28-4-2/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyLJPUJHHRZUVEIB-UHFFFAOYSA-N
MW398.46 g/mol
LogP4.28
Rot. Bonds9

About ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate

ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate (PubChem CID 108931664) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
PubChem CID108931664
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nameethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
SMILESCCCCC(=O)Nc1ccccc1CNC(=O)c1ccc(OC(=O)OCC)cc1
InChIInChI=1S/C22H26N2O5/c1-3-5-10-20(25)24-19-9-7-6-8-17(19)15-23-21(26)16-11-13-18(14-12-16)29-22(27)28-4-2/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyLJPUJHHRZUVEIB-UHFFFAOYSA-N
XLogP4.28
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 54.28
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

ethyl [4-[[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931742
ethyl [4-[[2-(3-phenoxypropanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931650
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931667
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
ethyl [4-[[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931523
ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931697
ethyl [4-[[2-[[(2-fluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931509
[4-[[2-[[4-(2-chlorophenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931625
[4-[[2-[2-(4-chlorophenoxy)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931608

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate (CID 108931664) is ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate is CCCCC(=O)Nc1ccccc1CNC(=O)c1ccc(OC(=O)OCC)cc1.
What is the InChIKey of ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
The InChIKey is LJPUJHHRZUVEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-3-5-10-20(25)24-19-9-7-6-8-17(19)15-23-21(26)16-11-13-18(14-12-16)29-22(27)28-4-2/h6-9,11-14H,3-5,10,15H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate?
ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate has a molecular weight of 398.46 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).