methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H27BrN4O3 — CID 77306466

IUPACmethyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C1=NCC(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C20H27BrN4O3/c1-12(2)17(24-20(27)28-3)19(26)25-10-4-5-16(25)18-22-11-15(23-18)13-6-8-14(21)9-7-13/h6-9,12,15-17H,4-5,10-11H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyFKRBRZPHXHIMKZ-UHFFFAOYSA-N
MW451.37 g/mol
LogP2.86
Rot. Bonds5

About methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 77306466) has the molecular formula C20H27BrN4O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID77306466
Molecular FormulaC20H27BrN4O3
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Namemethyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1C1=NCC(c2ccc(Br)cc2)N1)C(C)C
InChIInChI=1S/C20H27BrN4O3/c1-12(2)17(24-20(27)28-3)19(26)25-10-4-5-16(25)18-22-11-15(23-18)13-6-8-14(21)9-7-13/h6-9,12,15-17H,4-5,10-11H2,1-3H3,(H,22,23)(H,24,27)
InChIKeyFKRBRZPHXHIMKZ-UHFFFAOYSA-N
XLogP2.86
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 77306466) is methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1C1=NCC(c2ccc(Br)cc2)N1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FKRBRZPHXHIMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O3/c1-12(2)17(24-20(27)28-3)19(26)25-10-4-5-16(25)18-22-11-15(23-18)13-6-8-14(21)9-7-13/h6-9,12,15-17H,4-5,10-11H2,1-3H3,(H,22,23)(H,24,27).
What are the key properties of methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 451.37 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[5-(4-bromophenyl)-4,5-dihydro-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77306466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).