[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

C21H28N2O4 — CID 108543486

IUPAC[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-16(24)27-19-10-5-9-18(15-19)21(26)23-12-6-11-22(13-14-23)20(25)17-7-3-2-4-8-17/h5,9-10,15,17H,2-4,6-8,11-14H2,1H3
InChIKeyVXIKAPJTNYRRCM-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.87
Rot. Bonds3

About [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate

[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (PubChem CID 108543486) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
PubChem CID108543486
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)C3CCCCC3)CC2)c1
InChIInChI=1S/C21H28N2O4/c1-16(24)27-19-10-5-9-18(15-19)21(26)23-12-6-11-22(13-14-23)20(25)17-7-3-2-4-8-17/h5,9-10,15,17H,2-4,6-8,11-14H2,1H3
InChIKeyVXIKAPJTNYRRCM-UHFFFAOYSA-N
XLogP2.87
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 ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(E)-3-cyclohexylprop-2-enoyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926902
[3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543535
[3-[4-(3,4,5-trihydroxybenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543502
[3-[4-(cyclopentanecarbonylamino)piperidine-1-carbonyl]phenyl] acetate
CID 108927512
[3-[4-(3-cyclohexylpropanoyl)piperazine-1-carbonyl]phenyl] acetate
CID 108533244
[3-[4-(4-phenylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543481
[3-(4-methylpiperazine-1-carbonyl)phenyl] acetate
CID 17308715
[3-(cyclohexanecarbonyl)phenyl] acetate
CID 146010619
[3-[4-(2-phenylacetyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543500
[3-[4-(2-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543489
[3-[4-(2-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108543479
[3-[4-[5-oxo-1-(1-phenylethyl)pyrrolidine-3-carbonyl]-1,4-diazepane-1-carbonyl]phenyl] acetate
CID 108926829

Frequently Asked Questions

What is the IUPAC name of [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The IUPAC name of [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate (CID 108543486) is [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate.
What is the SMILES notation for [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The canonical SMILES for [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)N2CCCN(C(=O)C3CCCCC3)CC2)c1.
What is the InChIKey of [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
The InChIKey is VXIKAPJTNYRRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-16(24)27-19-10-5-9-18(15-19)21(26)23-12-6-11-22(13-14-23)20(25)17-7-3-2-4-8-17/h5,9-10,15,17H,2-4,6-8,11-14H2,1H3.
What are the key properties of [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate?
[3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate has a molecular weight of 372.47 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(cyclohexanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl] acetate is sourced from PubChem (CID 108543486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).