tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate

C20H26IN3O2 — CID 139271771

IUPACtert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]c(Cc3ccccc3)nc2I)CC1
InChIInChI=1S/C20H26IN3O2/c1-20(2,3)26-19(25)24-11-9-15(10-12-24)17-18(21)23-16(22-17)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,23)
InChIKeyHBRQERLIVCUZGV-UHFFFAOYSA-N
MW467.35 g/mol
LogP4.72
Rot. Bonds3

About tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate

tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate (PubChem CID 139271771) has the molecular formula C20H26IN3O2 and a molecular weight of 467.35 g/mol. Its IUPAC name is tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate
PubChem CID139271771
Molecular FormulaC20H26IN3O2
Molecular Weight467.35 g/mol
Exact Mass467.11
IUPAC Nametert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2[nH]c(Cc3ccccc3)nc2I)CC1
InChIInChI=1S/C20H26IN3O2/c1-20(2,3)26-19(25)24-11-9-15(10-12-24)17-18(21)23-16(22-17)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,23)
InChIKeyHBRQERLIVCUZGV-UHFFFAOYSA-N
XLogP4.72
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.35
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 21193104
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tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
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tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
CID 22179851
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CID 129189016
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tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl 4-(2-iodo-1-methylimidazol-4-yl)piperidine-1-carboxylate
CID 129139631
tert-butyl 4-(2,5-dimethyl-1H-imidazol-4-yl)piperidine-1-carboxylate
CID 89492306
tert-butyl 4-aminopiperidine-1-carboxylate;2-phenylethanol
CID 142239984
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate (CID 139271771) is tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2[nH]c(Cc3ccccc3)nc2I)CC1.
What is the InChIKey of tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate?
The InChIKey is HBRQERLIVCUZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26IN3O2/c1-20(2,3)26-19(25)24-11-9-15(10-12-24)17-18(21)23-16(22-17)13-14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate?
tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate has a molecular weight of 467.35 g/mol, XLogP of 4.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-benzyl-4-iodo-1H-imidazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 139271771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).