ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate

C21H24N2O5 — CID 108932363

IUPACethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)c2ccccc2C)cc1
InChIInChI=1S/C21H24N2O5/c1-3-27-21(26)28-17-11-9-16(10-12-17)19(24)22-13-6-14-23-20(25)18-8-5-4-7-15(18)2/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGSBVOQQMOGPEQP-UHFFFAOYSA-N
MW384.43 g/mol
LogP3.08
Rot. Bonds8

About ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate

ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate (PubChem CID 108932363) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
PubChem CID108932363
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Nameethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)c2ccccc2C)cc1
InChIInChI=1S/C21H24N2O5/c1-3-27-21(26)28-17-11-9-16(10-12-17)19(24)22-13-6-14-23-20(25)18-8-5-4-7-15(18)2/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyGSBVOQQMOGPEQP-UHFFFAOYSA-N
XLogP3.08
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.08
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

ethyl [4-[2-[(2-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537547
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
ethyl [4-[3-(4-phenoxybutanoylamino)propylcarbamoyl]phenyl] carbonate
CID 108932315
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
ethyl [4-[3-[[4-(methanesulfonamido)benzoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932294
[4-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932305
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
ethyl [4-[3-[[2-(2-methoxyethoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932364
ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932436
ethyl [4-[3-[(2-thiophen-2-ylacetyl)amino]propylcarbamoyl]phenyl] carbonate
CID 108932322
ethyl [4-[3-[[2-(2,3,6-trimethylphenoxy)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932308

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate (CID 108932363) is ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)c2ccccc2C)cc1.
What is the InChIKey of ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate?
The InChIKey is GSBVOQQMOGPEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-3-27-21(26)28-17-11-9-16(10-12-17)19(24)22-13-6-14-23-20(25)18-8-5-4-7-15(18)2/h4-5,7-12H,3,6,13-14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate?
ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate has a molecular weight of 384.43 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[3-[(2-methylbenzoyl)amino]propylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108932363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).