3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde

C16H21NO3 — CID 43086526

IUPAC3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde
SMILESCC(Oc1cccc(C=O)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO3/c1-13(16(19)17-9-4-2-3-5-10-17)20-15-8-6-7-14(11-15)12-18/h6-8,11-13H,2-5,9-10H2,1H3
InChIKeyMLXXLHRDKMDYTB-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.67
Rot. Bonds4

About 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde

3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde (PubChem CID 43086526) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde.

Molecular Properties

Compound Name3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde
PubChem CID43086526
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde
SMILESCC(Oc1cccc(C=O)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H21NO3/c1-13(16(19)17-9-4-2-3-5-10-17)20-15-8-6-7-14(11-15)12-18/h6-8,11-13H,2-5,9-10H2,1H3
InChIKeyMLXXLHRDKMDYTB-UHFFFAOYSA-N
XLogP2.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde 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

(2R)-1-(azepan-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 897812
2-[3-(1-aminoethyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 43116396
2-(3-propan-2-ylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 78767912
(2R)-2-(3-formylphenoxy)propanoic acid
CID 907308
2-[3-(2-aminopropyl)phenoxy]-1-piperidin-1-ylpropan-1-one
CID 60906549
2-[3-[1-(methylamino)ethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 43279861
2-(3,4-dichlorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112787311
2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
2-(4-bromo-3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 65202836
1-(azepan-1-yl)-2-(2,3-dimethylphenoxy)propan-1-one
CID 43908541
(2S)-2-(4-methylphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 94299244
2-(4-hydroxyphenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 43143333

Frequently Asked Questions

What is the IUPAC name of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde?
The IUPAC name of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde (CID 43086526) is 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde.
What is the SMILES notation for 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde?
The canonical SMILES for 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde is CC(Oc1cccc(C=O)c1)C(=O)N1CCCCCC1.
What is the InChIKey of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde?
The InChIKey is MLXXLHRDKMDYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-13(16(19)17-9-4-2-3-5-10-17)20-15-8-6-7-14(11-15)12-18/h6-8,11-13H,2-5,9-10H2,1H3.
What are the key properties of 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde?
3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde has a molecular weight of 275.35 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(azepan-1-yl)-1-oxopropan-2-yl]oxybenzaldehyde is sourced from PubChem (CID 43086526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).