butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate

C14H24N4O2 — CID 91296300

IUPACbutyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2cn(C)cn2)CC1
InChIInChI=1S/C14H24N4O2/c1-3-4-9-20-14(19)18-7-5-17(6-8-18)11-13-10-16(2)12-15-13/h10,12H,3-9,11H2,1-2H3
InChIKeyDJBLDTMACXIASA-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.47
Rot. Bonds5

About butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate

butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 91296300) has the molecular formula C14H24N4O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate
PubChem CID91296300
Molecular FormulaC14H24N4O2
Molecular Weight280.37 g/mol
Exact Mass280.19
IUPAC Namebutyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(Cc2cn(C)cn2)CC1
InChIInChI=1S/C14H24N4O2/c1-3-4-9-20-14(19)18-7-5-17(6-8-18)11-13-10-16(2)12-15-13/h10,12H,3-9,11H2,1-2H3
InChIKeyDJBLDTMACXIASA-UHFFFAOYSA-N
XLogP1.47
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.47
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

methyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
CID 15065564
methyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate
CID 15065566
ethyl N-methyl-N-[4-(5-methylimidazol-1-yl)but-2-ynyl]carbamate
CID 15065568
ethyl N-methyl-N-[5-(5-methylimidazol-1-yl)pent-3-yn-2-yl]carbamate
CID 15065570
tert-Butyl 3-bromo-5,6-dihydroimidazo[1,5-a]pyrazine-7(8H)-carboxylate
CID 70700366
tert-Butyl 3-formyl-5,6-dihydroimidazo[1,5-a]pyrazine-7(8H)-carboxylate
CID 76849820
tert-butyl 3-methyl-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-7-carboxylate
CID 91666796
N,N-diisopropyl-5,6-dihydroimidazo[1,5-a]pyrazine-7(8H)-carboxamide
CID 56889516
tert-butyl 3-amino-5H,6H,7H,8H-imidazo(1,5-a)pyrazine-7-carboxylate hydrochloride
CID 165589107
methyl N-((1-methyl-1H-imidazol-4-yl)methyl)carbamate
CID 165859620
2-[4-[(3-Propan-2-ylimidazol-4-yl)methyl]piperazin-1-yl]ethanol
CID 66153268
4-[(1-isopropyl-1H-imidazol-5-yl)methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 77085237

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate (CID 91296300) is butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(Cc2cn(C)cn2)CC1.
What is the InChIKey of butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is DJBLDTMACXIASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O2/c1-3-4-9-20-14(19)18-7-5-17(6-8-18)11-13-10-16(2)12-15-13/h10,12H,3-9,11H2,1-2H3.
What are the key properties of butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate?
butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 280.37 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(1-methylimidazol-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 91296300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).