[3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone

C22H22BrN3O2 — CID 44527940

IUPAC[3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCn2ccnc2)cc1)N1CCC(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H22BrN3O2/c23-20-5-1-17(2-6-20)19-9-11-26(15-19)22(27)18-3-7-21(8-4-18)28-14-13-25-12-10-24-16-25/h1-8,10,12,16,19H,9,11,13-15H2
InChIKeySMIYPCMZKQYCMK-UHFFFAOYSA-N
MW440.34 g/mol
LogP4.35
Rot. Bonds6

About [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone

[3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone (PubChem CID 44527940) has the molecular formula C22H22BrN3O2 and a molecular weight of 440.34 g/mol. Its IUPAC name is [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone.

Molecular Properties

Compound Name[3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone
PubChem CID44527940
Molecular FormulaC22H22BrN3O2
Molecular Weight440.34 g/mol
Exact Mass439.09
IUPAC Name[3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCCn2ccnc2)cc1)N1CCC(c2ccc(Br)cc2)C1
InChIInChI=1S/C22H22BrN3O2/c23-20-5-1-17(2-6-20)19-9-11-26(15-19)22(27)18-3-7-21(8-4-18)28-14-13-25-12-10-24-16-25/h1-8,10,12,16,19H,9,11,13-15H2
InChIKeySMIYPCMZKQYCMK-UHFFFAOYSA-N
XLogP4.35
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone?
The IUPAC name of [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone (CID 44527940) is [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone.
What is the SMILES notation for [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone?
The canonical SMILES for [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone is O=C(c1ccc(OCCn2ccnc2)cc1)N1CCC(c2ccc(Br)cc2)C1.
What is the InChIKey of [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone?
The InChIKey is SMIYPCMZKQYCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2/c23-20-5-1-17(2-6-20)19-9-11-26(15-19)22(27)18-3-7-21(8-4-18)28-14-13-25-12-10-24-16-25/h1-8,10,12,16,19H,9,11,13-15H2.
What are the key properties of [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone?
[3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone has a molecular weight of 440.34 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)pyrrolidin-1-yl]-[4-(2-imidazol-1-ylethoxy)phenyl]methanone is sourced from PubChem (CID 44527940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).