tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate

C17H30N4O2 — CID 106634464

IUPACtert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCCCc1ncc[nH]1
InChIInChI=1S/C17H30N4O2/c1-17(2,3)23-16(22)21-12-5-4-7-14(21)13-18-9-6-8-15-19-10-11-20-15/h10-11,14,18H,4-9,12-13H2,1-3H3,(H,19,20)
InChIKeyFGJGSWGYWDOOOF-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate

tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate (PubChem CID 106634464) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate
PubChem CID106634464
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Nametert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1CNCCCc1ncc[nH]1
InChIInChI=1S/C17H30N4O2/c1-17(2,3)23-16(22)21-12-5-4-7-14(21)13-18-9-6-8-15-19-10-11-20-15/h10-11,14,18H,4-9,12-13H2,1-3H3,(H,19,20)
InChIKeyFGJGSWGYWDOOOF-UHFFFAOYSA-N
XLogP2.72
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[(3-hydroxypropylamino)methyl]piperidine-1-carboxylate
CID 106633029
tert-butyl 2-[[3-(diethylamino)propylamino]methyl]piperidine-1-carboxylate
CID 106632886
tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]piperidine-1-carboxylate
CID 106633089
tert-butyl 2-[(pent-4-ynylamino)methyl]pyrrolidine-1-carboxylate
CID 106220536
tert-butyl 2-[(3-methylbutylamino)methyl]piperidine-1-carboxylate
CID 106632857
tert-butyl 2-[(5-hydroxypentylamino)methyl]pyrrolidine-1-carboxylate
CID 107316734
tert-butyl 2-[[(3-methoxy-3-oxopropyl)amino]methyl]piperidine-1-carboxylate
CID 106633105
tert-butyl 2-[[(4-ethoxy-4-oxobutyl)amino]methyl]piperidine-1-carboxylate
CID 106634004
tert-butyl 2-[[(5-amino-5-oxopentyl)amino]methyl]pyrrolidine-1-carboxylate
CID 106234160
tert-butyl 2-[[2-(1,2,4-oxadiazol-3-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 106396136
tert-butyl 2-[(4-imidazol-1-ylbutylamino)methyl]pyrrolidine-1-carboxylate
CID 106638257
tert-butyl 2-[(3-imidazol-1-ylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 106636861

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate (CID 106634464) is tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1CNCCCc1ncc[nH]1.
What is the InChIKey of tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate?
The InChIKey is FGJGSWGYWDOOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O2/c1-17(2,3)23-16(22)21-12-5-4-7-14(21)13-18-9-6-8-15-19-10-11-20-15/h10-11,14,18H,4-9,12-13H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate?
tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate has a molecular weight of 322.45 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-(1H-imidazol-2-yl)propylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 106634464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).