tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate

C16H29N5O2 — CID 103761220

IUPACtert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCn1cnc(CCNCC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H29N5O2/c1-16(2,3)23-15(22)21-9-6-13(7-10-21)11-17-8-5-14-18-12-20(4)19-14/h12-13,17H,5-11H2,1-4H3
InChIKeyWFQDKUQDUQWOGN-UHFFFAOYSA-N
MW323.44 g/mol
LogP1.59
Rot. Bonds5

About tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 103761220) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate
PubChem CID103761220
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Nametert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate
SMILESCn1cnc(CCNCC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H29N5O2/c1-16(2,3)23-15(22)21-9-6-13(7-10-21)11-17-8-5-14-18-12-20(4)19-14/h12-13,17H,5-11H2,1-4H3
InChIKeyWFQDKUQDUQWOGN-UHFFFAOYSA-N
XLogP1.59
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]azetidine-1-carboxylate
CID 80681471
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tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
tert-butyl 4-[(2-thiophen-2-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730080
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
CID 107446306
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 4-[[2-[6-(2,5-difluoro-4-methoxyanilino)pyrimidin-4-yl]ethylamino]methyl]piperidine-1-carboxylate
CID 142780578
tert-butyl (3S)-3-[[2-(4-bromophenyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 97057080
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate (CID 103761220) is tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate is Cn1cnc(CCNCC2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is WFQDKUQDUQWOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-16(2,3)23-15(22)21-9-6-13(7-10-21)11-17-8-5-14-18-12-20(4)19-14/h12-13,17H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103761220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).