tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate

C24H28N4O2 — CID 141363740

IUPACtert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)cc1
InChIInChI=1S/C24H28N4O2/c1-24(2,3)30-23(29)27-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21-15-26-22(28-21)20-5-4-14-25-20/h6-13,15,20,25H,4-5,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyHQCXFYJONPIVOZ-UHFFFAOYSA-N
MW404.51 g/mol
LogP5.52
Rot. Bonds4

About tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate

tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate (PubChem CID 141363740) has the molecular formula C24H28N4O2 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate
PubChem CID141363740
Molecular FormulaC24H28N4O2
Molecular Weight404.51 g/mol
Exact Mass404.22
IUPAC Nametert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)cc1
InChIInChI=1S/C24H28N4O2/c1-24(2,3)30-23(29)27-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21-15-26-22(28-21)20-5-4-14-25-20/h6-13,15,20,25H,4-5,14H2,1-3H3,(H,26,28)(H,27,29)
InChIKeyHQCXFYJONPIVOZ-UHFFFAOYSA-N
XLogP5.52
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 173480498
tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
CID 130779938
N-methyl-2-[(2S)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
CID 24897099
2-amino-1-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]ethanone
CID 141292313
tert-butyl (2S)-2-[6-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681777
5-(4-iodophenyl)-2-[(2S)-pyrrolidin-2-yl]-1H-imidazole
CID 124681351
5-(4-ethoxyphenyl)-2-pyrrolidin-2-yl-1H-imidazole
CID 43650691
2-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]-5-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]pyridine
CID 24950799
2-[(2S)-pyrrolidin-2-yl]-4-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazole-5-carboxamide
CID 24896872
methyl N-[(2S)-5,5,5-trifluoro-1-oxo-1-[(2S)-2-[5-[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]pentan-2-yl]carbamate
CID 59610565
(2S)-N-[[4-[4-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 70642413
tert-butyl (2S)-2-[5-[7-[2-[(2S)-pyrrolidin-2-yl]-1H-imidazol-5-yl]dibenzothiophen-3-yl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 130414949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate (CID 141363740) is tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2ccc(-c3cnc(C4CCCN4)[nH]3)cc2)cc1.
What is the InChIKey of tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate?
The InChIKey is HQCXFYJONPIVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2/c1-24(2,3)30-23(29)27-19-12-10-17(11-13-19)16-6-8-18(9-7-16)21-15-26-22(28-21)20-5-4-14-25-20/h6-13,15,20,25H,4-5,14H2,1-3H3,(H,26,28)(H,27,29).
What are the key properties of tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate?
tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate has a molecular weight of 404.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)phenyl]phenyl]carbamate is sourced from PubChem (CID 141363740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).