tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate

C18H32N4O2 — CID 154766352

IUPACtert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate
SMILESCCCC1CN(C(=O)OC(C)(C)C)CCC1NCCn1ccnc1
InChIInChI=1S/C18H32N4O2/c1-5-6-15-13-22(17(23)24-18(2,3)4)10-7-16(15)20-9-12-21-11-8-19-14-21/h8,11,14-16,20H,5-7,9-10,12-13H2,1-4H3
InChIKeyYRGVSXCIIGNPMS-UHFFFAOYSA-N
MW336.48 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate

tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate (PubChem CID 154766352) has the molecular formula C18H32N4O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate
PubChem CID154766352
Molecular FormulaC18H32N4O2
Molecular Weight336.48 g/mol
Exact Mass336.25
IUPAC Nametert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate
SMILESCCCC1CN(C(=O)OC(C)(C)C)CCC1NCCn1ccnc1
InChIInChI=1S/C18H32N4O2/c1-5-6-15-13-22(17(23)24-18(2,3)4)10-7-16(15)20-9-12-21-11-8-19-14-21/h8,11,14-16,20H,5-7,9-10,12-13H2,1-4H3
InChIKeyYRGVSXCIIGNPMS-UHFFFAOYSA-N
XLogP2.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(2-imidazol-1-ylethylamino)methyl]piperidine-1-carboxylate
CID 103730192
tert-butyl 6-(2-imidazol-1-ylethylamino)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 154766307
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-propylpiperidine-4-carboxylic acid
CID 84809403
tert-butyl 3-butyl-4-hydroxypiperidine-1-carboxylate
CID 114452023
tert-butyl N-[3-(2-imidazol-1-ylethylamino)cyclobutyl]carbamate
CID 80560625
tert-butyl 4-(imidazol-1-ylmethyl)piperazine-1-carboxylate
CID 16740567
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(propylamino)piperidine-1,3-dicarboxylate
CID 129493378
tert-butyl (3R)-3-[(2-hydroxy-3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
CID 71167965
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
tert-butyl 4-hydroxy-3-(2-propylsulfonylethyl)piperidine-1-carboxylate
CID 106729052
N-[(3S,4R)-1-(2-imidazol-1-ylacetyl)-4-propylpyrrolidin-3-yl]methanesulfonamide
CID 70739288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate (CID 154766352) is tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate is CCCC1CN(C(=O)OC(C)(C)C)CCC1NCCn1ccnc1.
What is the InChIKey of tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate?
The InChIKey is YRGVSXCIIGNPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2/c1-5-6-15-13-22(17(23)24-18(2,3)4)10-7-16(15)20-9-12-21-11-8-19-14-21/h8,11,14-16,20H,5-7,9-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate?
tert-butyl 4-(2-imidazol-1-ylethylamino)-3-propylpiperidine-1-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 2.90, 6 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)-3-propylpiperidine-1-carboxylate is sourced from PubChem (CID 154766352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).