1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one

C22H26BrFN2O3 — CID 66534802

IUPAC1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCOc1cc(CNCCCN2CCCC2=O)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C22H26BrFN2O3/c1-28-20-12-17(14-25-9-5-11-26-10-4-8-22(26)27)18(23)13-21(20)29-15-16-6-2-3-7-19(16)24/h2-3,6-7,12-13,25H,4-5,8-11,14-15H2,1H3
InChIKeyODHQLQKBXMVDDU-UHFFFAOYSA-N
MW465.36 g/mol
LogP4.28
Rot. Bonds10

About 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one

1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 66534802) has the molecular formula C22H26BrFN2O3 and a molecular weight of 465.36 g/mol. Its IUPAC name is 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
PubChem CID66534802
Molecular FormulaC22H26BrFN2O3
Molecular Weight465.36 g/mol
Exact Mass464.11
IUPAC Name1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCOc1cc(CNCCCN2CCCC2=O)c(Br)cc1OCc1ccccc1F
InChIInChI=1S/C22H26BrFN2O3/c1-28-20-12-17(14-25-9-5-11-26-10-4-8-22(26)27)18(23)13-21(20)29-15-16-6-2-3-7-19(16)24/h2-3,6-7,12-13,25H,4-5,8-11,14-15H2,1H3
InChIKeyODHQLQKBXMVDDU-UHFFFAOYSA-N
XLogP4.28
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.36
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(2-bromo-4,5-dimethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66535670
1-[3-[(2-bromo-5-ethoxy-4-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66533982
1-[3-[[2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211958
1-[3-[[2-bromo-4-[(2-chloro-6-fluorophenyl)methoxy]-5-ethoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 66533628
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-3-butoxypropan-1-amine
CID 66534758
N-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66534663
1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212265
1-[2-[[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 11245857
1-[3-[[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211934
1-[3-[(2-chloro-5-methoxy-4-propoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 66530925
N'-[[2-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine
CID 66537888
1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211926

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one (CID 66534802) is 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one is COc1cc(CNCCCN2CCCC2=O)c(Br)cc1OCc1ccccc1F.
What is the InChIKey of 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
The InChIKey is ODHQLQKBXMVDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrFN2O3/c1-28-20-12-17(14-25-9-5-11-26-10-4-8-22(26)27)18(23)13-21(20)29-15-16-6-2-3-7-19(16)24/h2-3,6-7,12-13,25H,4-5,8-11,14-15H2,1H3.
What are the key properties of 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 465.36 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 66534802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).