tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate

C16H31N3O4 — CID 100654184

IUPACtert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate
SMILESCOCC(=O)N1CCN(CCCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31N3O4/c1-16(2,3)23-15(21)17(4)7-6-8-18-9-11-19(12-10-18)14(20)13-22-5/h6-13H2,1-5H3
InChIKeyLPBJPFXIGCFZBZ-UHFFFAOYSA-N
MW329.44 g/mol
LogP1.03
Rot. Bonds6

About tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate

tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate (PubChem CID 100654184) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate
PubChem CID100654184
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate
SMILESCOCC(=O)N1CCN(CCCN(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H31N3O4/c1-16(2,3)23-15(21)17(4)7-6-8-18-9-11-19(12-10-18)14(20)13-22-5/h6-13H2,1-5H3
InChIKeyLPBJPFXIGCFZBZ-UHFFFAOYSA-N
XLogP1.03
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-aminopropyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 61277558
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 82032370
tert-butyl N-methyl-N-[4-[methyl(morpholine-4-carbonyl)amino]butyl]carbamate
CID 19753787
1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2-methoxyethanone
CID 63309841
tert-butyl 4-[4-(5-hydroxypentyl)piperazin-1-yl]-4-oxobutanoate
CID 126836827
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
4-(2-methoxyacetyl)-N,N-dimethylpiperazine-1-carboxamide
CID 60757389
tert-butyl N-methyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 176742069
tert-butyl 4-[3-[bis(2-methylpropyl)amino]propyl]piperazine-1-carboxylate
CID 121362451
tert-butyl N-methyl-N-[2-(4-methylpiperazin-1-yl)ethyl]carbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-butyl-4-methylpiperazine;1-methylpiperazine
CID 158090001
[3-[4-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]piperazin-1-yl]propylamino]-(4-nitrophenyl)-oxidosulfanium
CID 174321466

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate (CID 100654184) is tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate is COCC(=O)N1CCN(CCCN(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate?
The InChIKey is LPBJPFXIGCFZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-16(2,3)23-15(21)17(4)7-6-8-18-9-11-19(12-10-18)14(20)13-22-5/h6-13H2,1-5H3.
What are the key properties of tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate?
tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate has a molecular weight of 329.44 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(2-methoxyacetyl)piperazin-1-yl]propyl]-N-methylcarbamate is sourced from PubChem (CID 100654184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).