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

C24H26N2O4 — CID 108926879

IUPAC[3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)/C=C/c3ccccc3C)CC2)c1
InChIInChI=1S/C24H26N2O4/c1-18-7-3-4-8-20(18)11-12-23(28)25-13-6-14-26(16-15-25)24(29)21-9-5-10-22(17-21)30-19(2)27/h3-5,7-12,17H,6,13-16H2,1-2H3/b12-11+
InChIKeyFIFBFFCSOKCHSN-VAWYXSNFSA-N
MW406.48 g/mol
LogP3.31
Rot. Bonds4

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

[3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108926879) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is [3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108926879
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name[3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)/C=C/c3ccccc3C)CC2)c1
InChIInChI=1S/C24H26N2O4/c1-18-7-3-4-8-20(18)11-12-23(28)25-13-6-14-26(16-15-25)24(29)21-9-5-10-22(17-21)30-19(2)27/h3-5,7-12,17H,6,13-16H2,1-2H3/b12-11+
InChIKeyFIFBFFCSOKCHSN-VAWYXSNFSA-N
XLogP3.31
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.31
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)-3-(3-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926884
[3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926782
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926900
[3-[4-[(E)-3-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902
[3-[4-[(E)-4,4-dimethylpent-2-enoyl]piperazine-1-carbonyl]phenyl] acetate
CID 108926802
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715

Frequently Asked Questions

What is the IUPAC name of [3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108926879) is [3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)/C=C/c3ccccc3C)CC2)c1.
What is the InChIKey of [3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is FIFBFFCSOKCHSN-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H26N2O4/c1-18-7-3-4-8-20(18)11-12-23(28)25-13-6-14-26(16-15-25)24(29)21-9-5-10-22(17-21)30-19(2)27/h3-5,7-12,17H,6,13-16H2,1-2H3/b12-11+.
What are the key properties of [3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 406.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(E)-3-(2-methylphenyl)prop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108926879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).