1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde

C15H26N2O2 — CID 62654386

IUPAC1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde
SMILESCC(C(=O)N1CCCCCC1)N1CCCC(C=O)C1
InChIInChI=1S/C15H26N2O2/c1-13(17-10-6-7-14(11-17)12-18)15(19)16-8-4-2-3-5-9-16/h12-14H,2-11H2,1H3
InChIKeyZRZLXHXHZURBID-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.69
Rot. Bonds3

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

1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde (PubChem CID 62654386) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde
PubChem CID62654386
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde
SMILESCC(C(=O)N1CCCCCC1)N1CCCC(C=O)C1
InChIInChI=1S/C15H26N2O2/c1-13(17-10-6-7-14(11-17)12-18)15(19)16-8-4-2-3-5-9-16/h12-14H,2-11H2,1H3
InChIKeyZRZLXHXHZURBID-UHFFFAOYSA-N
XLogP1.69
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(azepan-1-yl)-2-(3-hydroxypiperidin-1-yl)propan-1-one
CID 60677400
2-[(3R)-3-aminopiperidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 102977209
2-(3-aminopiperidin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 61297073
1-(azepan-1-yl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 78963692
2-[3-(1-aminoethyl)piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 63845229
1-(azepan-1-yl)-2-[3-[1-(methylamino)ethyl]piperidin-1-yl]propan-1-one
CID 63854094
2-[3-(2-hydroxyethyl)piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 55064381
1-piperidin-1-yl-2-[3-(propylaminomethyl)piperidin-1-yl]propan-1-one
CID 63848820
2-[3-(2-aminoethyl)piperidin-1-yl]-1-(azepan-1-yl)propan-1-one;hydrochloride
CID 120728309
(3S)-N-cyclopropyl-1-[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperidine-3-carboxamide
CID 95104508
2-[3-[1-(ethylamino)ethyl]piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 63854633
1-(azepan-1-yl)-2-(4-hydroxypiperidin-1-yl)propan-1-one
CID 60676901

Frequently Asked Questions

What is the IUPAC name of 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde (CID 62654386) is 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde is CC(C(=O)N1CCCCCC1)N1CCCC(C=O)C1.
What is the InChIKey of 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde?
The InChIKey is ZRZLXHXHZURBID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-13(17-10-6-7-14(11-17)12-18)15(19)16-8-4-2-3-5-9-16/h12-14H,2-11H2,1H3.
What are the key properties of 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde?
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde has a molecular weight of 266.38 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperidine-3-carbaldehyde is sourced from PubChem (CID 62654386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).