ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate

C28H30N2O6 — CID 108931994

IUPACethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCCOc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C28H30N2O6/c1-3-34-28(33)36-25-15-11-22(12-16-25)27(32)30-23-7-4-6-21(18-23)19-29-26(31)8-5-17-35-24-13-9-20(2)10-14-24/h4,6-7,9-16,18H,3,5,8,17,19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIHMKOTJMCGZBAG-UHFFFAOYSA-N
MW490.56 g/mol
LogP5.26
Rot. Bonds11

About ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate

ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931994) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108931994
Molecular FormulaC28H30N2O6
Molecular Weight490.56 g/mol
Exact Mass490.21
IUPAC Nameethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCCOc3ccc(C)cc3)c2)cc1
InChIInChI=1S/C28H30N2O6/c1-3-34-28(33)36-25-15-11-22(12-16-25)27(32)30-23-7-4-6-21(18-23)19-29-26(31)8-5-17-35-24-13-9-20(2)10-14-24/h4,6-7,9-16,18H,3,5,8,17,19H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyIHMKOTJMCGZBAG-UHFFFAOYSA-N
XLogP5.26
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.56
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931998
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
[4-[[4-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931244
ethyl [4-[[3-[[4-(4-methylphenyl)-4-oxobutanoyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931955
[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
ethyl 4-[[3-[(4-methylbenzoyl)amino]phenyl]methylamino]-4-oxobutanoate
CID 51121587
ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
[4-[[3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931976
ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931872
ethyl [4-[[3-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932014
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate (CID 108931994) is ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCCOc3ccc(C)cc3)c2)cc1.
What is the InChIKey of ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is IHMKOTJMCGZBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-3-34-28(33)36-25-15-11-22(12-16-25)27(32)30-23-7-4-6-21(18-23)19-29-26(31)8-5-17-35-24-13-9-20(2)10-14-24/h4,6-7,9-16,18H,3,5,8,17,19H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 490.56 g/mol, XLogP of 5.26, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-[[4-(4-methylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).