tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate

C16H28N4O2 — CID 103730192

IUPACtert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCn2ccnc2)CC1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-8-4-14(5-9-20)12-17-6-10-19-11-7-18-13-19/h7,11,13-14,17H,4-6,8-10,12H2,1-3H3
InChIKeyJTRDTUOJVBIIPP-UHFFFAOYSA-N
MW308.43 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate (PubChem CID 103730192) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
PubChem CID103730192
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Nametert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNCCn2ccnc2)CC1
InChIInChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-8-4-14(5-9-20)12-17-6-10-19-11-7-18-13-19/h7,11,13-14,17H,4-6,8-10,12H2,1-3H3
InChIKeyJTRDTUOJVBIIPP-UHFFFAOYSA-N
XLogP2.12
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-imidazol-1-yl-N-[(1-methylpiperidin-4-yl)methyl]ethanamine
CID 62659083
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tert-butyl 4-(imidazol-1-ylmethyl)piperazine-1-carboxylate
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tert-butyl 4-[[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 103761220
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
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tert-butyl 4-(3-imidazol-1-ylpropoxy)-4-methylpiperidine-1-carboxylate
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tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
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tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
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CID 139900806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate (CID 103730192) is tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNCCn2ccnc2)CC1.
What is the InChIKey of tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is JTRDTUOJVBIIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-16(2,3)22-15(21)20-8-4-14(5-9-20)12-17-6-10-19-11-7-18-13-19/h7,11,13-14,17H,4-6,8-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 308.43 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 103730192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).