[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

C25H23ClN2O5 — CID 108931382

IUPAC[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)Cc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-22-12-8-19(9-13-22)24(30)28-21-10-6-17(7-11-21)16-27-23(29)15-18-4-3-5-20(26)14-18/h3-14H,2,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyVTLFGRPJVBLKHP-UHFFFAOYSA-N
MW466.92 g/mol
LogP4.99
Rot. Bonds8

About [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate

[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (PubChem CID 108931382) has the molecular formula C25H23ClN2O5 and a molecular weight of 466.92 g/mol. Its IUPAC name is [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
PubChem CID108931382
Molecular FormulaC25H23ClN2O5
Molecular Weight466.92 g/mol
Exact Mass466.13
IUPAC Name[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)Cc3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-22-12-8-19(9-13-22)24(30)28-21-10-6-17(7-11-21)16-27-23(29)15-18-4-3-5-20(26)14-18/h3-14H,2,15-16H2,1H3,(H,27,29)(H,28,30)
InChIKeyVTLFGRPJVBLKHP-UHFFFAOYSA-N
XLogP4.99
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 54.99
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-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
[4-[[4-[[(4-ethoxycarbonyloxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931116
[4-[[4-[[2-(3-bromophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930681
[4-[[4-[(2-chlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931169
[4-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931347
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
[4-[[3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931976
[4-[[2-[3-(3-chlorophenyl)propanoylamino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931073
ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932014
[4-[[4-[3-(2-chlorophenyl)propanoylamino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931397

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate (CID 108931382) is [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)Cc3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
The InChIKey is VTLFGRPJVBLKHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O5/c1-2-32-25(31)33-22-12-8-19(9-13-22)24(30)28-21-10-6-17(7-11-21)16-27-23(29)15-18-4-3-5-20(26)14-18/h3-14H,2,15-16H2,1H3,(H,27,29)(H,28,30).
What are the key properties of [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate?
[4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate has a molecular weight of 466.92 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[[[2-(3-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108931382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).