tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate

C16H32N4O2 — CID 103881772

IUPACtert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate
SMILESCN1CCN(NCC2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H32N4O2/c1-16(2,3)22-15(21)19-7-5-6-14(13-19)12-17-20-10-8-18(4)9-11-20/h14,17H,5-13H2,1-4H3
InChIKeyIPDMERSSMZQEGZ-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.39
Rot. Bonds3

About tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate (PubChem CID 103881772) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate
PubChem CID103881772
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nametert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate
SMILESCN1CCN(NCC2CCCN(C(=O)OC(C)(C)C)C2)CC1
InChIInChI=1S/C16H32N4O2/c1-16(2,3)22-15(21)19-7-5-6-14(13-19)12-17-20-10-8-18(4)9-11-20/h14,17H,5-13H2,1-4H3
InChIKeyIPDMERSSMZQEGZ-UHFFFAOYSA-N
XLogP1.39
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]piperidine-1-carboxylate
CID 103881764
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl (3R)-3-(propylaminomethyl)piperidine-1-carboxylate
CID 165463661
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-[(4-methylpiperazin-1-yl)carbamoyl]piperidine-1-carboxylate
CID 84556160
tert-butyl 3-[(pyrrolidin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 107246528
tert-butyl 3-[(cyclopent-3-en-1-ylamino)methyl]piperidine-1-carboxylate
CID 115696340
tert-butyl 3-[[(2-hydroxycyclohexyl)amino]methyl]piperidine-1-carboxylate
CID 103680177
tert-butyl 3-[[(2-hydroxy-3-methylbutyl)amino]methyl]piperidine-1-carboxylate
CID 111434433
tert-butyl 3-[(thian-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 103759699
tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate (CID 103881772) is tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate is CN1CCN(NCC2CCCN(C(=O)OC(C)(C)C)C2)CC1.
What is the InChIKey of tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is IPDMERSSMZQEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-16(2,3)22-15(21)19-7-5-6-14(13-19)12-17-20-10-8-18(4)9-11-20/h14,17H,5-13H2,1-4H3.
What are the key properties of tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 312.46 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(4-methylpiperazin-1-yl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103881772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).