4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane

C18H37N3O — CID 156707614

IUPAC4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane
SMILESCC(C)CN1CCN(CC2CCN(C=O)CC2)CC1.CCC
InChIInChI=1S/C15H29N3O.C3H8/c1-14(2)11-16-7-9-17(10-8-16)12-15-3-5-18(13-19)6-4-15;1-3-2/h13-15H,3-12H2,1-2H3;3H2,1-2H3
InChIKeyIGXMAFJSSQWUKO-UHFFFAOYSA-N
MW311.51 g/mol
LogP2.54
Rot. Bonds5

About 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane

4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane (PubChem CID 156707614) has the molecular formula C18H37N3O and a molecular weight of 311.51 g/mol. Its IUPAC name is 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane.

Molecular Properties

Compound Name4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane
PubChem CID156707614
Molecular FormulaC18H37N3O
Molecular Weight311.51 g/mol
Exact Mass311.29
IUPAC Name4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane
SMILESCC(C)CN1CCN(CC2CCN(C=O)CC2)CC1.CCC
InChIInChI=1S/C15H29N3O.C3H8/c1-14(2)11-16-7-9-17(10-8-16)12-15-3-5-18(13-19)6-4-15;1-3-2/h13-15H,3-12H2,1-2H3;3H2,1-2H3
InChIKeyIGXMAFJSSQWUKO-UHFFFAOYSA-N
XLogP2.54
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 52.54
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

4-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde;2-methylpropane
CID 176558506
4-[[3,3-Difluoro-1-(2-methylpropyl)piperidin-4-yl]methyl]piperazine-1-carbaldehyde
CID 176558507
N-methyl-N-[(1-methylpiperidin-4-yl)methyl]formamide
CID 64992690
1-[4-[(1-Methylpiperidin-4-yl)methyl]piperazin-1-yl]ethanone
CID 68899372
4-(2-Piperidin-1-ylethyl)piperazine-1-carbaldehyde
CID 82080873
4-[2-(Dimethylamino)ethyl]piperidine-1-carbaldehyde
CID 87381497
N-methyl-N-[2-(4-methylpiperidin-1-yl)ethyl]formamide
CID 118069129
N-[2-(1-ethylpiperidin-4-yl)ethyl]-N-methylformamide
CID 121338464
N-methyl-N-[2-(1-methylpiperidin-4-yl)ethyl]formamide
CID 123390284
1-[4-[(4-Ethylpiperazin-1-yl)methyl]piperidin-1-yl]ethanone
CID 124199557
1-[4-[(4-Methylpiperazin-1-yl)methyl]piperidin-1-yl]ethanone
CID 126759787
Methyl 4-[(1-methylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 129269320

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane?
The IUPAC name of 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane (CID 156707614) is 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane.
What is the SMILES notation for 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane?
The canonical SMILES for 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane is CC(C)CN1CCN(CC2CCN(C=O)CC2)CC1.CCC.
What is the InChIKey of 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane?
The InChIKey is IGXMAFJSSQWUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O.C3H8/c1-14(2)11-16-7-9-17(10-8-16)12-15-3-5-18(13-19)6-4-15;1-3-2/h13-15H,3-12H2,1-2H3;3H2,1-2H3.
What are the key properties of 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane?
4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane has a molecular weight of 311.51 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]piperidine-1-carbaldehyde;propane is sourced from PubChem (CID 156707614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).