[4-(azepane-1-carbonyl)phenyl] propanoate

C16H21NO3 — CID 2994774

IUPAC[4-(azepane-1-carbonyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H21NO3/c1-2-15(18)20-14-9-7-13(8-10-14)16(19)17-11-5-3-4-6-12-17/h7-10H,2-6,11-12H2,1H3
InChIKeyMVOSOYIRJZDEKJ-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.02
Rot. Bonds3

About [4-(azepane-1-carbonyl)phenyl] propanoate

[4-(azepane-1-carbonyl)phenyl] propanoate (PubChem CID 2994774) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is [4-(azepane-1-carbonyl)phenyl] propanoate.

Molecular Properties

Compound Name[4-(azepane-1-carbonyl)phenyl] propanoate
PubChem CID2994774
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name[4-(azepane-1-carbonyl)phenyl] propanoate
SMILESCCC(=O)Oc1ccc(C(=O)N2CCCCCC2)cc1
InChIInChI=1S/C16H21NO3/c1-2-15(18)20-14-9-7-13(8-10-14)16(19)17-11-5-3-4-6-12-17/h7-10H,2-6,11-12H2,1H3
InChIKeyMVOSOYIRJZDEKJ-UHFFFAOYSA-N
XLogP3.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
[4-[(2R,6R)-2,6-dimethylpiperidine-1-carbonyl]phenyl] propanoate
CID 7379850
(4-methoxyphenyl)-[4-(piperidine-1-carbonyl)piperazin-1-yl]methanone
CID 18152974
[4-(piperidine-1-carbonyl)phenyl] methanesulfinate
CID 20715962
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
(4-phenoxyphenyl)-piperidin-1-ylmethanone
CID 112759363
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
[4-[4-(4-bromobenzoyl)-1,4-diazepane-1-carbonyl]phenyl] ethyl carbonate
CID 108929646
N-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044668
ethyl (3R)-1-(4-acetyloxybenzoyl)piperidine-3-carboxylate
CID 670738

Frequently Asked Questions

What is the IUPAC name of [4-(azepane-1-carbonyl)phenyl] propanoate?
The IUPAC name of [4-(azepane-1-carbonyl)phenyl] propanoate (CID 2994774) is [4-(azepane-1-carbonyl)phenyl] propanoate.
What is the SMILES notation for [4-(azepane-1-carbonyl)phenyl] propanoate?
The canonical SMILES for [4-(azepane-1-carbonyl)phenyl] propanoate is CCC(=O)Oc1ccc(C(=O)N2CCCCCC2)cc1.
What is the InChIKey of [4-(azepane-1-carbonyl)phenyl] propanoate?
The InChIKey is MVOSOYIRJZDEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-15(18)20-14-9-7-13(8-10-14)16(19)17-11-5-3-4-6-12-17/h7-10H,2-6,11-12H2,1H3.
What are the key properties of [4-(azepane-1-carbonyl)phenyl] propanoate?
[4-(azepane-1-carbonyl)phenyl] propanoate has a molecular weight of 275.35 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azepane-1-carbonyl)phenyl] propanoate is sourced from PubChem (CID 2994774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).