tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate

C19H31IN4O2 — CID 67112018

IUPACtert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(I)cn2CCN2CCCC2)CC1
InChIInChI=1S/C19H31IN4O2/c1-19(2,3)26-18(25)23-10-6-15(7-11-23)17-21-16(20)14-24(17)13-12-22-8-4-5-9-22/h14-15H,4-13H2,1-3H3
InChIKeyJOEWTJZCALABGI-UHFFFAOYSA-N
MW474.39 g/mol
LogP3.70
Rot. Bonds4

About tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67112018) has the molecular formula C19H31IN4O2 and a molecular weight of 474.39 g/mol. Its IUPAC name is tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67112018
Molecular FormulaC19H31IN4O2
Molecular Weight474.39 g/mol
Exact Mass474.15
IUPAC Nametert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(I)cn2CCN2CCCC2)CC1
InChIInChI=1S/C19H31IN4O2/c1-19(2,3)26-18(25)23-10-6-15(7-11-23)17-21-16(20)14-24(17)13-12-22-8-4-5-9-22/h14-15H,4-13H2,1-3H3
InChIKeyJOEWTJZCALABGI-UHFFFAOYSA-N
XLogP3.70
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.39
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]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 4-[1-[2-(azetidin-1-yl)ethyl]-4-bromoimidazol-2-yl]piperidine-1-carboxylate
CID 89442949
tert-butyl 4-[1-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)imidazol-2-yl]piperidine-1-carboxylate
CID 67955124
tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl 4-(4-methoxy-1-methylimidazol-2-yl)piperidine-1-carboxylate
CID 68570559
tert-butyl 4-(2-piperidin-1-ylethyl)piperidine-1-carboxylate
CID 68532182
tert-butyl 3-(2,6-dimethyl-4-pyridinyl)pyrrolidine-1-carboxylate
CID 135135114
tert-butyl 4-[4-(3,4-difluorophenyl)-1-[2-(dimethylamino)ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67265131
tert-butyl 4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264895
tert-butyl 4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264844
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
tert-butyl N-[2-(2-cyclopropyl-4-methylimidazol-1-yl)ethyl]carbamate;ethane
CID 163235694
tert-butyl 4-[(2-iodo-3-methylimidazol-4-yl)methyl]piperidine-1-carboxylate
CID 166812304

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate (CID 67112018) is tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(I)cn2CCN2CCCC2)CC1.
What is the InChIKey of tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is JOEWTJZCALABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31IN4O2/c1-19(2,3)26-18(25)23-10-6-15(7-11-23)17-21-16(20)14-24(17)13-12-22-8-4-5-9-22/h14-15H,4-13H2,1-3H3.
What are the key properties of tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 474.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-iodo-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67112018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).