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

C35H74N8O5 — CID 158090001

IUPACtert-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
SMILESCCCCN1CCN(C)CC1.CN(CC=O)C(=O)OC(C)(C)C.CN1CCN(CCN(C)C(=O)OC(C)(C)C)CC1.CN1CCNCC1
InChIInChI=1S/C13H27N3O2.C9H20N2.C8H15NO3.C5H12N2/c1-13(2,3)18-12(17)15(5)8-11-16-9-6-14(4)7-10-16;1-3-4-5-11-8-6-10(2)7-9-11;1-8(2,3)12-7(11)9(4)5-6-10;1-7-4-2-6-3-5-7/h6-11H2,1-5H3;3-9H2,1-2H3;6H,5H2,1-4H3;6H,2-5H2,1H3
InChIKeyFNZGMVRGFAJUEX-UHFFFAOYSA-N
MW687.03 g/mol
LogP2.71
Rot. Bonds8

About 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

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 (PubChem CID 158090001) has the molecular formula C35H74N8O5 and a molecular weight of 687.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID158090001
Molecular FormulaC35H74N8O5
Molecular Weight687.03 g/mol
Exact Mass686.58
IUPAC Nametert-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
SMILESCCCCN1CCN(C)CC1.CN(CC=O)C(=O)OC(C)(C)C.CN1CCN(CCN(C)C(=O)OC(C)(C)C)CC1.CN1CCNCC1
InChIInChI=1S/C13H27N3O2.C9H20N2.C8H15NO3.C5H12N2/c1-13(2,3)18-12(17)15(5)8-11-16-9-6-14(4)7-10-16;1-3-4-5-11-8-6-10(2)7-9-11;1-8(2,3)12-7(11)9(4)5-6-10;1-7-4-2-6-3-5-7/h6-11H2,1-5H3;3-9H2,1-2H3;6H,5H2,1-4H3;6H,2-5H2,1H3
InChIKeyFNZGMVRGFAJUEX-UHFFFAOYSA-N
XLogP2.71
TPSA104.38 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.03
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

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CID 54212553
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CID 157211596
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CID 159211964
tert-butyl N-[2-(4-cyclopropylpiperazin-1-yl)ethyl]-N-methylcarbamate;tert-butyl N-methyl-N-(2-oxoethyl)carbamate;1-cyclopropylpiperazine;2-(4-cyclopropylpiperazin-1-yl)-N-methylethanamine
CID 159413176
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CID 160701019
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CID 161544308
tert-butyl N-methyl-N-(2-oxoethyl)carbamate;tert-butyl N-methyl-N-[2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethyl]carbamate;N-methyl-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]ethanamine;(2S,6R)-1,2,6-trimethylpiperazine
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN1CCN(C)CC1.CN(CC=O)C(=O)OC(C)(C)C.CN1CCN(CCN(C)C(=O)OC(C)(C)C)CC1.CN1CCNCC1.
What is the InChIKey of 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?
The InChIKey is FNZGMVRGFAJUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O2.C9H20N2.C8H15NO3.C5H12N2/c1-13(2,3)18-12(17)15(5)8-11-16-9-6-14(4)7-10-16;1-3-4-5-11-8-6-10(2)7-9-11;1-8(2,3)12-7(11)9(4)5-6-10;1-7-4-2-6-3-5-7/h6-11H2,1-5H3;3-9H2,1-2H3;6H,5H2,1-4H3;6H,2-5H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 687.03 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158090001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).