(4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one

C23H28BrN3O2 — CID 142669091

IUPAC(4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one
SMILESO=C1N[C@@H](c2ccccc2)CN1Cc1ccc(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C23H28BrN3O2/c24-20-15-18(9-10-22(20)29-14-6-13-26-11-4-5-12-26)16-27-17-21(25-23(27)28)19-7-2-1-3-8-19/h1-3,7-10,15,21H,4-6,11-14,16-17H2,(H,25,28)/t21-/m1/s1
InChIKeyCWGCWCKZHGHGMO-OAQYLSRUSA-N
MW458.40 g/mol
LogP4.58
Rot. Bonds8

About (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one

(4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one (PubChem CID 142669091) has the molecular formula C23H28BrN3O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one
PubChem CID142669091
Molecular FormulaC23H28BrN3O2
Molecular Weight458.40 g/mol
Exact Mass457.14
IUPAC Name(4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one
SMILESO=C1N[C@@H](c2ccccc2)CN1Cc1ccc(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C23H28BrN3O2/c24-20-15-18(9-10-22(20)29-14-6-13-26-11-4-5-12-26)16-27-17-21(25-23(27)28)19-7-2-1-3-8-19/h1-3,7-10,15,21H,4-6,11-14,16-17H2,(H,25,28)/t21-/m1/s1
InChIKeyCWGCWCKZHGHGMO-OAQYLSRUSA-N
XLogP4.58
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S)-1-[[3-methyl-4-(4-piperidin-1-ylbutoxy)phenyl]methyl]-4-phenylimidazolidin-2-one
CID 142669096
(4S)-1-[[4-[3-(diethylamino)propoxy]-3-methoxyphenyl]methyl]-4-phenylimidazolidin-2-one
CID 142669159
(4S)-1-benzyl-4-phenylimidazolidin-2-one
CID 142669129
(4S)-1-[(4-aminophenyl)methyl]-4-phenylimidazolidin-2-one
CID 142669131
1-[3-(2-bromophenoxy)propyl]azepane
CID 2195329
1-[3-(2-bromo-4-methylphenoxy)propyl]pyrrolidine
CID 2299479
2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione
CID 59187249
3-bromo-4-(3-pyrrolidin-1-ylpropoxy)benzenesulfonamide
CID 82921916
(4S)-3-methyl-1-[[3-methyl-4-(3-morpholin-4-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one
CID 142669150
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
1-[4-(2-bromo-4-methylphenoxy)butyl]piperidine;oxalic acid
CID 2922843
(2R)-2-phenyl-4-(3-piperidin-1-ylpropyl)-1,4-diazepan-5-one
CID 142706599

Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one?
The IUPAC name of (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one (CID 142669091) is (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one.
What is the SMILES notation for (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one?
The canonical SMILES for (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one is O=C1N[C@@H](c2ccccc2)CN1Cc1ccc(OCCCN2CCCC2)c(Br)c1.
What is the InChIKey of (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one?
The InChIKey is CWGCWCKZHGHGMO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28BrN3O2/c24-20-15-18(9-10-22(20)29-14-6-13-26-11-4-5-12-26)16-27-17-21(25-23(27)28)19-7-2-1-3-8-19/h1-3,7-10,15,21H,4-6,11-14,16-17H2,(H,25,28)/t21-/m1/s1.
What are the key properties of (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one?
(4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one has a molecular weight of 458.40 g/mol, XLogP of 4.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]methyl]-4-phenylimidazolidin-2-one is sourced from PubChem (CID 142669091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).