[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate

C18H29N3O3 — CID 69142434

IUPAC[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate
SMILESCC(C)CCOc1ccc(COC(=O)N2C(C)CNCC2C)cn1
InChIInChI=1S/C18H29N3O3/c1-13(2)7-8-23-17-6-5-16(11-20-17)12-24-18(22)21-14(3)9-19-10-15(21)4/h5-6,11,13-15,19H,7-10,12H2,1-4H3
InChIKeyBPCFSWAMJJJPHR-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.83
Rot. Bonds6

About [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate

[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate (PubChem CID 69142434) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate
PubChem CID69142434
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Name[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate
SMILESCC(C)CCOc1ccc(COC(=O)N2C(C)CNCC2C)cn1
InChIInChI=1S/C18H29N3O3/c1-13(2)7-8-23-17-6-5-16(11-20-17)12-24-18(22)21-14(3)9-19-10-15(21)4/h5-6,11,13-15,19H,7-10,12H2,1-4H3
InChIKeyBPCFSWAMJJJPHR-UHFFFAOYSA-N
XLogP2.83
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

but-2-enedioic acid;[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69143252
(4-chlorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141542
(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69142437
6-(3-methylbutoxy)pyridine-3-carboxylic acid
CID 22219927
2-methyl-N-[[6-(3-methylbutoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62289979
(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22220005
(5-ethoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22219866
[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
CID 21021892
[4-(difluoromethoxy)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
CID 69141564
benzyl (2S)-2,6-dimethyl-3-oxopiperazine-1-carboxylate
CID 57066025
1-[4-[3-[(5-ethyl-2-pyridinyl)oxy]propyl]piperazin-1-yl]-4-methylpentan-1-one
CID 171554389
[6-[2-(aziridin-2-yl)ethoxy]-3-pyridinyl]methanamine
CID 175486582

Frequently Asked Questions

What is the IUPAC name of [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate (CID 69142434) is [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate is CC(C)CCOc1ccc(COC(=O)N2C(C)CNCC2C)cn1.
What is the InChIKey of [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is BPCFSWAMJJJPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-13(2)7-8-23-17-6-5-16(11-20-17)12-24-18(22)21-14(3)9-19-10-15(21)4/h5-6,11,13-15,19H,7-10,12H2,1-4H3.
What are the key properties of [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate?
[6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-methylbutoxy)-3-pyridinyl]methyl 2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 69142434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).