ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate

C20H26N2O5 — CID 108929754

IUPACethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)C=C(C)C)CC2)cc1
InChIInChI=1S/C20H26N2O5/c1-4-26-20(25)27-17-8-6-16(7-9-17)19(24)22-11-5-10-21(12-13-22)18(23)14-15(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyZITIWTDBFJASQH-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.86
Rot. Bonds4

About ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate

ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate (PubChem CID 108929754) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
PubChem CID108929754
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Nameethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)C=C(C)C)CC2)cc1
InChIInChI=1S/C20H26N2O5/c1-4-26-20(25)27-17-8-6-16(7-9-17)19(24)22-11-5-10-21(12-13-22)18(23)14-15(2)3/h6-9,14H,4-5,10-13H2,1-3H3
InChIKeyZITIWTDBFJASQH-UHFFFAOYSA-N
XLogP2.86
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929757
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
ethyl [4-[4-(2-methoxyacetyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543613
ethyl [4-[4-(2-iodobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929644
[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-[3-(4-bromophenyl)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929732
methyl 1-(4-ethoxycarbonyloxybenzoyl)piperidine-4-carboxylate
CID 108754961
[4-[4-(3H-benzimidazole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108543593
[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929657
ethyl [4-[4-(2-phenylacetyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108533298

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate (CID 108929754) is ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)C=C(C)C)CC2)cc1.
What is the InChIKey of ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The InChIKey is ZITIWTDBFJASQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-4-26-20(25)27-17-8-6-16(7-9-17)19(24)22-11-5-10-21(12-13-22)18(23)14-15(2)3/h6-9,14H,4-5,10-13H2,1-3H3.
What are the key properties of ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate has a molecular weight of 374.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108929754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).