4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde

C17H29N3O3 — CID 108961070

IUPAC4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde
SMILESCCC1CCCCN1C(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H29N3O3/c1-4-14-7-5-6-8-20(14)16(23)17(2,3)15(22)19-11-9-18(13-21)10-12-19/h13-14H,4-12H2,1-3H3
InChIKeyHNFICSKMOVTDEQ-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.10
Rot. Bonds4

About 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde

4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde (PubChem CID 108961070) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde
PubChem CID108961070
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde
SMILESCCC1CCCCN1C(=O)C(C)(C)C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C17H29N3O3/c1-4-14-7-5-6-8-20(14)16(23)17(2,3)15(22)19-11-9-18(13-21)10-12-19/h13-14H,4-12H2,1-3H3
InChIKeyHNFICSKMOVTDEQ-UHFFFAOYSA-N
XLogP1.10
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde with MolForge

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Related Compounds

2-bromo-1-(2-ethylazepan-1-yl)-2-methylpropan-1-one
CID 114329119
3-amino-1-(2-ethylazepan-1-yl)-2,2-dimethylpropan-1-one
CID 104689401
3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxo-N-phenylpropanamide
CID 108966622
(4-ethylpiperazin-1-yl)-(2-ethylpiperidin-1-yl)methanone
CID 108988506
2-(ethylamino)-1-(2-ethylpiperidin-1-yl)ethanone
CID 60686637
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
1-(2-ethylazepan-1-yl)ethanone
CID 115642380
1-[(2R)-2-ethylpiperidin-1-yl]propan-1-one
CID 40538705
1-(2-ethylpiperidin-1-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononan-1-one
CID 4120910
cyclohexyl-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 798108
(2-ethylpiperidin-1-yl)-[(2S)-piperidin-2-yl]methanone
CID 104912723
(2-ethylpiperidin-1-yl)-[(2R)-pyrrolidin-2-yl]methanone
CID 103793731

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde (CID 108961070) is 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde is CCC1CCCCN1C(=O)C(C)(C)C(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde?
The InChIKey is HNFICSKMOVTDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-4-14-7-5-6-8-20(14)16(23)17(2,3)15(22)19-11-9-18(13-21)10-12-19/h13-14H,4-12H2,1-3H3.
What are the key properties of 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde?
4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde has a molecular weight of 323.44 g/mol, XLogP of 1.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-ethylpiperidin-1-yl)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 108961070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).