[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

C25H30N2O7 — CID 108929668

IUPAC[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)COc3ccccc3OCC)CC2)cc1
InChIInChI=1S/C25H30N2O7/c1-3-31-21-8-5-6-9-22(21)33-18-23(28)26-14-7-15-27(17-16-26)24(29)19-10-12-20(13-11-19)34-25(30)32-4-2/h5-6,8-13H,3-4,7,14-18H2,1-2H3
InChIKeyUCYIUUZOULGKLC-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.37
Rot. Bonds8

About [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate

[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (PubChem CID 108929668) has the molecular formula C25H30N2O7 and a molecular weight of 470.52 g/mol. Its IUPAC name is [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.

Molecular Properties

Compound Name[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
PubChem CID108929668
Molecular FormulaC25H30N2O7
Molecular Weight470.52 g/mol
Exact Mass470.21
IUPAC Name[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)COc3ccccc3OCC)CC2)cc1
InChIInChI=1S/C25H30N2O7/c1-3-31-21-8-5-6-9-22(21)33-18-23(28)26-14-7-15-27(17-16-26)24(29)19-10-12-20(13-11-19)34-25(30)32-4-2/h5-6,8-13H,3-4,7,14-18H2,1-2H3
InChIKeyUCYIUUZOULGKLC-UHFFFAOYSA-N
XLogP3.37
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
[4-[4-[[2-(2-ethoxyphenoxy)acetyl]amino]piperidine-1-carbonyl]phenyl] ethyl carbonate
CID 108930343
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929672
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929644
1-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 108546426
[4-[4-[4-(2-chlorophenoxy)butanoyl]piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929561
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
ethyl [4-[4-(4-phenoxybutanoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533307
N-[3-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108546400
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The IUPAC name of [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate (CID 108929668) is [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate.
What is the SMILES notation for [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The canonical SMILES for [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)COc3ccccc3OCC)CC2)cc1.
What is the InChIKey of [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
The InChIKey is UCYIUUZOULGKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O7/c1-3-31-21-8-5-6-9-22(21)33-18-23(28)26-14-7-15-27(17-16-26)24(29)19-10-12-20(13-11-19)34-25(30)32-4-2/h5-6,8-13H,3-4,7,14-18H2,1-2H3.
What are the key properties of [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate?
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate has a molecular weight of 470.52 g/mol, XLogP of 3.37, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate is sourced from PubChem (CID 108929668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).