butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate

C17H32N2O2 — CID 58136116

IUPACbutyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1(C)CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C17H32N2O2/c1-4-5-14-21-16(20)17(2)8-12-19(13-9-17)15-6-10-18(3)11-7-15/h15H,4-14H2,1-3H3
InChIKeyIHFSJWSCPIIWTP-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.53
Rot. Bonds5

About butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate

butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate (PubChem CID 58136116) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
PubChem CID58136116
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Namebutyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
SMILESCCCCOC(=O)C1(C)CCN(C2CCN(C)CC2)CC1
InChIInChI=1S/C17H32N2O2/c1-4-5-14-21-16(20)17(2)8-12-19(13-9-17)15-6-10-18(3)11-7-15/h15H,4-14H2,1-3H3
InChIKeyIHFSJWSCPIIWTP-UHFFFAOYSA-N
XLogP2.53
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate (CID 58136116) is butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate is CCCCOC(=O)C1(C)CCN(C2CCN(C)CC2)CC1.
What is the InChIKey of butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate?
The InChIKey is IHFSJWSCPIIWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-4-5-14-21-16(20)17(2)8-12-19(13-9-17)15-6-10-18(3)11-7-15/h15H,4-14H2,1-3H3.
What are the key properties of butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate?
butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 58136116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).