tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate

C19H26N4O4 — CID 59666040

IUPACtert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate
SMILESCC(=O)OCc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2[nH]1
InChIInChI=1S/C19H26N4O4/c1-13(24)26-12-16-20-14-6-5-7-15(17(14)21-16)22-8-10-23(11-9-22)18(25)27-19(2,3)4/h5-7H,8-12H2,1-4H3,(H,20,21)
InChIKeyXEFCQUXDZZQWNU-UHFFFAOYSA-N
MW374.44 g/mol
LogP2.68
Rot. Bonds3

About tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate (PubChem CID 59666040) has the molecular formula C19H26N4O4 and a molecular weight of 374.44 g/mol. Its IUPAC name is tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate
PubChem CID59666040
Molecular FormulaC19H26N4O4
Molecular Weight374.44 g/mol
Exact Mass374.20
IUPAC Nametert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate
SMILESCC(=O)OCc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2[nH]1
InChIInChI=1S/C19H26N4O4/c1-13(24)26-12-16-20-14-6-5-7-15(17(14)21-16)22-8-10-23(11-9-22)18(25)27-19(2,3)4/h5-7H,8-12H2,1-4H3,(H,20,21)
InChIKeyXEFCQUXDZZQWNU-UHFFFAOYSA-N
XLogP2.68
TPSA87.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-[2-[[methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]-1H-benzimidazol-4-yl]piperazine-1-carboxylate
CID 45484548
tert-butyl 4-(2-oxo-3H-1,3-benzoxazol-7-yl)piperazine-1-carboxylate
CID 170979759
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
CID 114518325
tert-butyl 4-quinazolin-8-ylpiperazine-1-carboxylate
CID 133059522
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(3-formyl-1H-indol-4-yl)piperazine-1-carboxylate
CID 87356354
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
4-(4-tert-butylpiperazin-1-yl)-2-prop-2-enyl-1H-benzimidazole
CID 66965428
tert-butyl 4-(5-aminoquinolin-8-yl)piperazine-1-carboxylate
CID 75537190
tert-butyl 4-(6-acetyl-2-pyridinyl)piperazine-1-carboxylate
CID 168933947
tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 177246071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate (CID 59666040) is tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate is CC(=O)OCc1nc2c(N3CCN(C(=O)OC(C)(C)C)CC3)cccc2[nH]1.
What is the InChIKey of tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate?
The InChIKey is XEFCQUXDZZQWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O4/c1-13(24)26-12-16-20-14-6-5-7-15(17(14)21-16)22-8-10-23(11-9-22)18(25)27-19(2,3)4/h5-7H,8-12H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(acetyloxymethyl)-1H-benzimidazol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 59666040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).