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

C22H25BrCl2N2O3 — CID 17211926

IUPAC1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCOc1cc(CNCCCN2CCCC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25BrCl2N2O3/c1-29-20-11-15(13-26-7-3-9-27-8-2-4-21(27)28)10-18(23)22(20)30-14-16-5-6-17(24)12-19(16)25/h5-6,10-12,26H,2-4,7-9,13-14H2,1H3
InChIKeyLWBPVTSLBUUUIM-UHFFFAOYSA-N
MW516.26 g/mol
LogP5.45
Rot. Bonds10

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

1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one (PubChem CID 17211926) has the molecular formula C22H25BrCl2N2O3 and a molecular weight of 516.26 g/mol. Its IUPAC name is 1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
PubChem CID17211926
Molecular FormulaC22H25BrCl2N2O3
Molecular Weight516.26 g/mol
Exact Mass514.04
IUPAC Name1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
SMILESCOc1cc(CNCCCN2CCCC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25BrCl2N2O3/c1-29-20-11-15(13-26-7-3-9-27-8-2-4-21(27)28)10-18(23)22(20)30-14-16-5-6-17(24)12-19(16)25/h5-6,10-12,26H,2-4,7-9,13-14H2,1H3
InChIKeyLWBPVTSLBUUUIM-UHFFFAOYSA-N
XLogP5.45
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.26
LogP ≤ 55.45
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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211934
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 155971329
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-morpholin-4-ylethanamine;dihydrochloride
CID 17294716
1-[3-[(2,4-dichlorophenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17211943
1-[3-[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212265
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine;hydrochloride
CID 17289857
1-[3-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212247
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 4724090
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]cyclopentanamine
CID 4715582
1-[2-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]ethylamino]propan-2-ol;dihydrochloride
CID 17294719
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
CID 17291556
1-[3-[(3,5-dichloro-2-methoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 17212153

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
The IUPAC name of 1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one (CID 17211926) is 1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one is COc1cc(CNCCCN2CCCC2=O)cc(Br)c1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
The InChIKey is LWBPVTSLBUUUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrCl2N2O3/c1-29-20-11-15(13-26-7-3-9-27-8-2-4-21(27)28)10-18(23)22(20)30-14-16-5-6-17(24)12-19(16)25/h5-6,10-12,26H,2-4,7-9,13-14H2,1H3.
What are the key properties of 1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one?
1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one has a molecular weight of 516.26 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propyl]pyrrolidin-2-one is sourced from PubChem (CID 17211926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).