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

C19H26N2O5 — CID 108543625

IUPACethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C19H26N2O5/c1-4-25-19(24)26-16-8-6-15(7-9-16)18(23)21-11-5-10-20(12-13-21)17(22)14(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyYSJKJVBXTGMAHT-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.55
Rot. Bonds4

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

ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate (PubChem CID 108543625) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
PubChem CID108543625
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nameethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc1
InChIInChI=1S/C19H26N2O5/c1-4-25-19(24)26-16-8-6-15(7-9-16)18(23)21-11-5-10-20(12-13-21)17(22)14(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyYSJKJVBXTGMAHT-UHFFFAOYSA-N
XLogP2.55
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929757
ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929672
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929754
ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929644
ethyl [4-[[1-(2-methylpropanoyl)piperidin-4-yl]carbamoyl]phenyl] carbonate
CID 108548646
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298
[4-[4-[2-(2-ethoxyphenoxy)acetyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929668
ethyl [4-[4-(2-methylbenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533352
[4-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929563
[4-[4-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929732

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate (CID 108543625) is ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)C(C)C)CC2)cc1.
What is the InChIKey of ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The InChIKey is YSJKJVBXTGMAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-4-25-19(24)26-16-8-6-15(7-9-16)18(23)21-11-5-10-20(12-13-21)17(22)14(2)3/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate has a molecular weight of 362.43 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108543625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).