[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate

C21H28N2O4 — CID 108926900

IUPAC[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)/C=C/C(C)(C)C)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-16(24)27-18-8-5-7-17(15-18)20(26)23-12-6-11-22(13-14-23)19(25)9-10-21(2,3)4/h5,7-10,15H,6,11-14H2,1-4H3/b10-9+
InChIKeyIZRRPRFKTKETPP-MDZDMXLPSA-N
MW372.47 g/mol
LogP2.89
Rot. Bonds3

About [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate

[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108926900) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108926900
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)/C=C/C(C)(C)C)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-16(24)27-18-8-5-7-17(15-18)20(26)23-12-6-11-22(13-14-23)19(25)9-10-21(2,3)4/h5,7-10,15H,6,11-14H2,1-4H3/b10-9+
InChIKeyIZRRPRFKTKETPP-MDZDMXLPSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926802
[3-[4-[(E)-3-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902
[3-[4-[(E)-3-(3-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926884
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926879
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
tert-butyl 4-(3-acetyloxybenzoyl)piperazine-1-carboxylate
CID 67312875
[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926782
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108926900) is [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)/C=C/C(C)(C)C)CC2)c1.
What is the InChIKey of [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is IZRRPRFKTKETPP-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-16(24)27-18-8-5-7-17(15-18)20(26)23-12-6-11-22(13-14-23)19(25)9-10-21(2,3)4/h5,7-10,15H,6,11-14H2,1-4H3/b10-9+.
What are the key properties of [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 372.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).