butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate

C16H31N3O2 — CID 58136032

IUPACbutyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate
SMILESCCCCOC(=O)C1CN(C2CCN(C)CC2)CCN1C
InChIInChI=1S/C16H31N3O2/c1-4-5-12-21-16(20)15-13-19(11-10-18(15)3)14-6-8-17(2)9-7-14/h14-15H,4-13H2,1-3H3
InChIKeyGHNSMNDWMFLKOI-UHFFFAOYSA-N
MW297.44 g/mol
LogP1.04
Rot. Bonds5

About butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate

butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate (PubChem CID 58136032) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate.

Molecular Properties

Compound Namebutyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate
PubChem CID58136032
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namebutyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate
SMILESCCCCOC(=O)C1CN(C2CCN(C)CC2)CCN1C
InChIInChI=1S/C16H31N3O2/c1-4-5-12-21-16(20)15-13-19(11-10-18(15)3)14-6-8-17(2)9-7-14/h14-15H,4-13H2,1-3H3
InChIKeyGHNSMNDWMFLKOI-UHFFFAOYSA-N
XLogP1.04
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperazine-2-carboxylate
CID 58135984
butyl 1-(1-aminopiperidin-4-yl)-4-methylpiperazine-2-carboxylate
CID 143410677
butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
CID 58136116
butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;2-(dimethylamino)ethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;3-(dimethylamino)propyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate;ethyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate;1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylic acid;2-morpholin-4-ylethyl 2-[4-(1,4-dimethylpiperidin-4-yl)piperazin-1-yl]acetate
CID 157456405
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
2-(dimethylamino)ethyl 1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylate
CID 58135927
dodecyl 1-methylazepane-4-carboxylate
CID 155143217
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
butyl 2-[3-(4-methylpiperazin-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetate
CID 58136062
(5-hexyl-5-hydroxyundecyl) 1-methylpiperidine-4-carboxylate
CID 150984810
butoxycarbonyl 4-methylmorpholine-3-carboxylate
CID 174915013
butyl 2-(4-cyclopentylpiperazin-1-yl)acetate
CID 55024857

Frequently Asked Questions

What is the IUPAC name of butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate?
The IUPAC name of butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate (CID 58136032) is butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate.
What is the SMILES notation for butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate?
The canonical SMILES for butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate is CCCCOC(=O)C1CN(C2CCN(C)CC2)CCN1C.
What is the InChIKey of butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate?
The InChIKey is GHNSMNDWMFLKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-4-5-12-21-16(20)15-13-19(11-10-18(15)3)14-6-8-17(2)9-7-14/h14-15H,4-13H2,1-3H3.
What are the key properties of butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate?
butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate has a molecular weight of 297.44 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 1-methyl-4-(1-methylpiperidin-4-yl)piperazine-2-carboxylate is sourced from PubChem (CID 58136032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).