tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate

C18H28N4O3 — CID 102544956

IUPACtert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate
SMILESCC(=O)N1CCN(c2ncc(CNC(=O)OC(C)(C)C)cc2C)CC1
InChIInChI=1S/C18H28N4O3/c1-13-10-15(12-20-17(24)25-18(3,4)5)11-19-16(13)22-8-6-21(7-9-22)14(2)23/h10-11H,6-9,12H2,1-5H3,(H,20,24)
InChIKeyPBEYDRDDYYLWLO-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.08
Rot. Bonds3

About tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate

tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate (PubChem CID 102544956) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate
PubChem CID102544956
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate
SMILESCC(=O)N1CCN(c2ncc(CNC(=O)OC(C)(C)C)cc2C)CC1
InChIInChI=1S/C18H28N4O3/c1-13-10-15(12-20-17(24)25-18(3,4)5)11-19-16(13)22-8-6-21(7-9-22)14(2)23/h10-11H,6-9,12H2,1-5H3,(H,20,24)
InChIKeyPBEYDRDDYYLWLO-UHFFFAOYSA-N
XLogP2.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 146223714
tert-butyl 4-(5-bromo-3-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 46739269
tert-butyl N-[[6-(dipropylamino)-5-methyl-3-pyridinyl]methyl]carbamate
CID 102544684
ethyl 2-[4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrimidin-2-yl]piperazin-1-yl]pyrimidine-5-carboxylate
CID 135372335
tert-butyl N-[4-(5-methyl-6-piperidin-1-yl-3-pyridinyl)-4-oxobutyl]carbamate
CID 102543130
tert-butyl (2R)-2-hydroxy-3-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2H-imidazo[4,5-b]pyridine-1-carboxylate
CID 86315889
tert-butyl N-[(6-morpholin-4-yl-3-pyridinyl)methyl]carbamate
CID 63787976
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
tert-butyl N-[2-[(4-acetylpiperazine-1-carbonyl)amino]ethyl]carbamate
CID 108864367
tert-butyl N-[(6-ethyl-3-pyridinyl)methyl]carbamate
CID 143422700
2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-5-carboxylic acid
CID 170910216

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate (CID 102544956) is tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate is CC(=O)N1CCN(c2ncc(CNC(=O)OC(C)(C)C)cc2C)CC1.
What is the InChIKey of tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate?
The InChIKey is PBEYDRDDYYLWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-13-10-15(12-20-17(24)25-18(3,4)5)11-19-16(13)22-8-6-21(7-9-22)14(2)23/h10-11H,6-9,12H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate?
tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate has a molecular weight of 348.45 g/mol, XLogP of 2.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[6-(4-acetylpiperazin-1-yl)-5-methyl-3-pyridinyl]methyl]carbamate is sourced from PubChem (CID 102544956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).