butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate

C21H29N5O4 — CID 91494332

IUPACbutyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncc(C)nc2OCCOc2cccnc2)CC1
InChIInChI=1S/C21H29N5O4/c1-3-4-12-30-21(27)26-10-8-25(9-11-26)19-20(24-17(2)15-23-19)29-14-13-28-18-6-5-7-22-16-18/h5-7,15-16H,3-4,8-14H2,1-2H3
InChIKeyOXKXBMJWPKJFMY-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.70
Rot. Bonds9

About butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate

butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate (PubChem CID 91494332) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate
PubChem CID91494332
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Namebutyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(c2ncc(C)nc2OCCOc2cccnc2)CC1
InChIInChI=1S/C21H29N5O4/c1-3-4-12-30-21(27)26-10-8-25(9-11-26)19-20(24-17(2)15-23-19)29-14-13-28-18-6-5-7-22-16-18/h5-7,15-16H,3-4,8-14H2,1-2H3
InChIKeyOXKXBMJWPKJFMY-UHFFFAOYSA-N
XLogP2.70
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

butyl 4-(4-phenoxybutanoyl)piperazine-1-carboxylate
CID 108569114
ethyl 4-(2-amino-6-methyl-5-pyridin-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 70671638
butyl aziridine-1-carboxylate
CID 12641
butyl N-[1-(pyridin-3-yloxymethyl)cyclopropyl]carbamate
CID 142668388
ethyl 4-(2-pyridin-3-ylquinazolin-4-yl)piperazine-1-carboxylate
CID 4880874
ethyl 4-[4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carbonyl]piperazine-1-carboxylate
CID 110341987
ethyl 4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazine-1-carboxylate
CID 84574983
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
tert-butyl 4-[3-[2-(3-formylphenoxy)ethoxy]pyrazin-2-yl]piperazine-1-carboxylate
CID 11304919
3-octadecoxypyridine
CID 175800212
ethyl 4-(2-amino-3-pyridinyl)piperazine-1-carboxylate
CID 107876769
ethyl 4-[4-[4-(2-pyridin-3-yloxyethylamino)piperidin-1-yl]benzoyl]piperazine-1-carboxylate
CID 42483061

Frequently Asked Questions

What is the IUPAC name of butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate (CID 91494332) is butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(c2ncc(C)nc2OCCOc2cccnc2)CC1.
What is the InChIKey of butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate?
The InChIKey is OXKXBMJWPKJFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-3-4-12-30-21(27)26-10-8-25(9-11-26)19-20(24-17(2)15-23-19)29-14-13-28-18-6-5-7-22-16-18/h5-7,15-16H,3-4,8-14H2,1-2H3.
What are the key properties of butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate?
butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[5-methyl-3-(2-pyridin-3-yloxyethoxy)pyrazin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 91494332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).