ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate

C21H28N2O5 — CID 108929757

IUPACethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)/C=C/C(C)C)CC2)cc1
InChIInChI=1S/C21H28N2O5/c1-4-27-21(26)28-18-9-7-17(8-10-18)20(25)23-13-5-12-22(14-15-23)19(24)11-6-16(2)3/h6-11,16H,4-5,12-15H2,1-3H3/b11-6+
InChIKeyUFAUCLLHAPWTIT-IZZDOVSWSA-N
MW388.46 g/mol
LogP3.11
Rot. Bonds5

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

ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate (PubChem CID 108929757) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
PubChem CID108929757
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Nameethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)/C=C/C(C)C)CC2)cc1
InChIInChI=1S/C21H28N2O5/c1-4-27-21(26)28-18-9-7-17(8-10-18)20(25)23-13-5-12-22(14-15-23)19(24)11-6-16(2)3/h6-11,16H,4-5,12-15H2,1-3H3/b11-6+
InChIKeyUFAUCLLHAPWTIT-IZZDOVSWSA-N
XLogP3.11
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.11
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'}

Analyze ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [4-[4-(3-methylbut-2-enoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929754
ethyl [4-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108543625
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
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
ethyl [4-[4-[2-(2-propan-2-ylphenoxy)propanoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate
CID 108929672
ethyl [4-[4-(3,4,5-trimethoxybenzoyl)piperazine-1-carbonyl]phenyl] carbonate
CID 108929525
[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
[4-[4-(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)piperazine-1-carbonyl]phenyl] ethyl carbonate
CID 108929534
[4-[4-(2-tert-butyl-1,3-dioxoisoindole-5-carbonyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929657

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate (CID 108929757) is ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)N2CCCN(C(=O)/C=C/C(C)C)CC2)cc1.
What is the InChIKey of ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
The InChIKey is UFAUCLLHAPWTIT-IZZDOVSWSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-4-27-21(26)28-18-9-7-17(8-10-18)20(25)23-13-5-12-22(14-15-23)19(24)11-6-16(2)3/h6-11,16H,4-5,12-15H2,1-3H3/b11-6+.
What are the key properties of ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate?
ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate has a molecular weight of 388.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[4-[(E)-4-methylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] carbonate is sourced from PubChem (CID 108929757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).